REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVIGKS VHPYWSQVEQ GVKAAGKALG VDTKFFVPQK CDINAQLQML DATA SEQUENCE ESFIAEGVNG IAIAPSDPTA VIPTIKKALE MGIPVVTLDT DSPDSGRYVY DATA SEQUENCE IGTDNYQAGY TAGLIMKELL GGKGKVVIGT GSLTAMNSLQ RIQGFKDAIK DATA SEQUENCE DSEIEIVDIL NDCEDGARAV SLAEAALNAH PDLDAFFGVY AYNGPAQALV DATA SEQUENCE VKNAGKVGKV KIVCFDTTPD ILQYVKEGVI QATMGQRPYM MGYLSVTVLY DATA SEQUENCE LMNKIGVQNT LMMLPKVKVD GKVDYVIDTG VDVVTPENLD EYLKKMEELG DATA SEQUENCE IPIKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 L N 1.083 122.324 121.223 0.029 0.000 2.325 2 L HA 0.727 5.066 4.340 -0.000 0.000 0.279 2 L C -0.771 176.100 176.870 0.001 0.000 1.054 2 L CA -0.590 54.268 54.840 0.029 0.000 0.804 2 L CB 1.991 44.100 42.059 0.083 0.000 1.200 2 L HN 0.721 nan 8.230 nan 0.000 0.436 3 T N 3.879 118.422 114.554 -0.018 0.000 2.847 3 T HA 0.569 4.919 4.350 -0.000 0.000 0.291 3 T C -0.332 174.313 174.700 -0.092 0.000 0.998 3 T CA -0.261 61.806 62.100 -0.055 0.000 0.967 3 T CB 0.949 69.781 68.868 -0.060 0.000 0.954 3 T HN 0.243 nan 8.240 nan 0.000 0.441 4 I N 2.343 122.846 120.570 -0.112 0.000 2.404 4 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 4 I C 0.786 176.744 176.117 -0.264 0.000 0.992 4 I CA -0.750 60.464 61.300 -0.143 0.000 1.149 4 I CB 1.779 39.738 38.000 -0.069 0.000 1.315 4 I HN 0.691 nan 8.210 nan 0.000 0.446 5 G N 5.475 114.004 108.800 -0.453 0.000 2.332 5 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 5 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 5 G C -0.945 173.812 174.900 -0.238 0.000 1.123 5 G CA -0.290 44.301 45.100 -0.849 0.000 0.873 5 G HN 0.346 nan 8.290 nan 0.000 0.460 6 V N 3.864 123.792 119.914 0.023 0.000 2.483 6 V HA 0.395 4.515 4.120 -0.000 0.000 0.297 6 V C -0.237 175.958 176.094 0.169 0.000 1.027 6 V CA -0.577 61.843 62.300 0.199 0.000 0.855 6 V CB 1.511 33.519 31.823 0.309 0.000 0.995 6 V HN 0.655 nan 8.190 nan 0.000 0.424 7 I N 4.301 124.950 120.570 0.131 0.000 2.354 7 I HA 0.556 4.726 4.170 -0.000 0.000 0.286 7 I C 1.049 177.007 176.117 -0.265 0.000 1.007 7 I CA -0.149 61.120 61.300 -0.051 0.000 1.167 7 I CB 1.609 39.658 38.000 0.081 0.000 1.320 7 I HN 0.716 nan 8.210 nan 0.000 0.458 8 G N 4.640 113.053 108.800 -0.646 0.000 2.546 8 G HA2 0.253 4.212 3.960 -0.000 0.000 0.239 8 G HA3 0.253 4.212 3.960 -0.000 0.000 0.239 8 G C 0.443 174.668 174.900 -1.125 0.000 1.476 8 G CA -0.068 44.385 45.100 -1.079 0.000 1.064 8 G HN 0.593 nan 8.290 nan 0.000 0.561 9 K N -1.880 117.527 120.400 -1.654 0.000 2.362 9 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 9 K C 0.793 177.068 176.600 -0.540 0.000 1.198 9 K CA 0.725 56.530 56.287 -0.804 0.000 0.908 9 K CB 0.602 32.877 32.500 -0.375 0.000 1.236 9 K HN 0.576 nan 8.250 nan 0.000 0.487 10 S N -1.827 113.542 115.700 -0.552 0.000 2.752 10 S HA 0.144 4.613 4.470 -0.000 0.000 0.284 10 S C 0.491 175.077 174.600 -0.023 0.000 1.189 10 S CA -0.599 57.484 58.200 -0.195 0.000 0.835 10 S CB 1.125 64.325 63.200 0.000 0.000 1.192 10 S HN -0.137 nan 8.310 nan 0.000 0.506 11 V N 1.342 121.296 119.914 0.067 0.000 2.626 11 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 11 V C 1.286 177.553 176.094 0.289 0.000 1.067 11 V CA 1.605 63.990 62.300 0.142 0.000 1.081 11 V CB -1.505 30.363 31.823 0.076 0.000 0.686 11 V HN 0.959 nan 8.190 nan 0.000 0.468 12 H N 0.896 120.114 119.070 0.247 0.000 3.170 12 H HA -0.132 4.423 4.556 -0.001 0.000 0.303 12 H C -1.461 174.016 175.328 0.248 0.000 0.966 12 H CA 0.599 56.794 56.048 0.246 0.000 1.310 12 H CB 0.580 30.512 29.762 0.284 0.000 1.177 12 H HN 0.222 nan 8.280 nan 0.000 0.595 13 P HA -0.203 nan 4.420 nan 0.000 0.216 13 P C 1.302 178.663 177.300 0.102 0.000 1.150 13 P CA 1.640 64.691 63.100 -0.081 0.000 0.843 13 P CB -0.276 31.282 31.700 -0.237 0.000 0.787 14 Y N -0.812 119.584 120.300 0.161 0.000 2.069 14 Y HA -0.238 4.312 4.550 -0.000 0.000 0.278 14 Y C 1.871 177.732 175.900 -0.066 0.000 1.175 14 Y CA 1.777 59.899 58.100 0.036 0.000 1.134 14 Y CB -1.066 37.363 38.460 -0.053 0.000 0.965 14 Y HN -0.066 nan 8.280 nan 0.000 0.498 15 W N -0.521 121.024 121.300 0.408 0.000 2.825 15 W HA -0.030 4.629 4.660 -0.001 0.000 0.243 15 W C 2.378 178.975 176.519 0.130 0.000 1.293 15 W CA 0.706 58.239 57.345 0.313 0.000 1.403 15 W CB -0.065 29.635 29.460 0.400 0.000 1.134 15 W HN -0.039 nan 8.180 nan 0.000 0.666 16 S N -0.374 115.456 115.700 0.217 0.000 2.458 16 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 16 S C 1.692 176.257 174.600 -0.058 0.000 1.019 16 S CA 0.650 58.875 58.200 0.041 0.000 0.937 16 S CB -0.061 63.168 63.200 0.047 0.000 0.788 16 S HN 0.360 nan 8.310 nan 0.000 0.511 17 Q N 0.431 120.194 119.800 -0.061 0.000 2.245 17 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 17 Q C 2.055 177.998 176.000 -0.094 0.000 0.955 17 Q CA 0.885 56.645 55.803 -0.072 0.000 0.870 17 Q CB -0.150 28.498 28.738 -0.150 0.000 0.945 17 Q HN 0.360 nan 8.270 nan 0.000 0.461 18 V N 1.191 121.011 119.914 -0.157 0.000 2.323 18 V HA -0.245 3.874 4.120 -0.000 0.000 0.244 18 V C 2.181 178.088 176.094 -0.311 0.000 1.041 18 V CA 1.906 64.130 62.300 -0.125 0.000 1.025 18 V CB -0.496 31.433 31.823 0.176 0.000 0.656 18 V HN 0.390 nan 8.190 nan 0.000 0.451 19 E N -0.206 119.606 120.200 -0.646 0.000 2.114 19 E HA -0.325 4.025 4.350 -0.000 0.000 0.199 19 E C 2.278 178.627 176.600 -0.418 0.000 1.008 19 E CA 1.955 57.762 56.400 -0.988 0.000 0.810 19 E CB -0.086 29.065 29.700 -0.915 0.000 0.739 19 E HN 0.645 nan 8.360 nan 0.000 0.456 20 Q N -0.985 118.685 119.800 -0.216 0.000 2.172 20 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 20 Q C 2.189 178.100 176.000 -0.149 0.000 0.964 20 Q CA 0.948 56.722 55.803 -0.049 0.000 0.855 20 Q CB 0.023 28.843 28.738 0.135 0.000 0.918 20 Q HN 0.404 nan 8.270 nan 0.000 0.444 21 G N 0.498 109.006 108.800 -0.487 0.000 2.404 21 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 21 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 21 G C 1.533 176.145 174.900 -0.480 0.000 1.174 21 G CA 0.774 45.275 45.100 -0.998 0.000 0.780 21 G HN 0.181 nan 8.290 nan 0.000 0.537 22 V N 1.097 120.816 119.914 -0.326 0.000 2.231 22 V HA -0.257 3.862 4.120 -0.000 0.000 0.250 22 V C 2.910 178.855 176.094 -0.248 0.000 1.058 22 V CA 2.333 64.493 62.300 -0.234 0.000 1.022 22 V CB -0.383 31.361 31.823 -0.132 0.000 0.640 22 V HN 0.286 nan 8.190 nan 0.000 0.445 23 K N -0.178 120.103 120.400 -0.199 0.000 2.097 23 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 23 K C 2.293 178.803 176.600 -0.150 0.000 1.049 23 K CA 1.507 57.711 56.287 -0.139 0.000 0.933 23 K CB -0.580 31.870 32.500 -0.083 0.000 0.717 23 K HN 0.505 nan 8.250 nan 0.000 0.442 24 A N 1.519 124.253 122.820 -0.143 0.000 1.933 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 24 A C 2.391 179.782 177.584 -0.320 0.000 1.175 24 A CA 1.922 53.920 52.037 -0.066 0.000 0.628 24 A CB -0.493 18.659 19.000 0.253 0.000 0.814 24 A HN 0.318 nan 8.150 nan 0.000 0.444 25 A N -0.543 121.836 122.820 -0.736 0.000 1.930 25 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 25 A C 2.361 179.664 177.584 -0.468 0.000 1.175 25 A CA 1.757 53.243 52.037 -0.919 0.000 0.627 25 A CB -1.239 17.127 19.000 -1.057 0.000 0.815 25 A HN 0.678 nan 8.150 nan 0.000 0.443 26 G N -0.410 108.191 108.800 -0.331 0.000 2.418 26 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 26 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 26 G C 1.803 176.587 174.900 -0.193 0.000 1.158 26 G CA 1.303 46.264 45.100 -0.232 0.000 0.771 26 G HN 0.446 nan 8.290 nan 0.000 0.545 27 K N 0.615 120.922 120.400 -0.156 0.000 2.026 27 K HA 0.105 4.425 4.320 -0.000 0.000 0.208 27 K C 3.024 179.556 176.600 -0.113 0.000 1.048 27 K CA 1.313 57.537 56.287 -0.105 0.000 0.929 27 K CB -0.853 31.610 32.500 -0.063 0.000 0.713 27 K HN 0.465 nan 8.250 nan 0.000 0.439 28 A N -0.043 122.697 122.820 -0.134 0.000 2.119 28 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 28 A C 1.938 179.425 177.584 -0.162 0.000 1.152 28 A CA 1.029 53.005 52.037 -0.102 0.000 0.708 28 A CB -0.248 18.730 19.000 -0.037 0.000 0.805 28 A HN 0.363 nan 8.150 nan 0.000 0.460 29 L N -1.709 119.345 121.223 -0.281 0.000 2.731 29 L HA 0.307 4.646 4.340 -0.000 0.000 0.240 29 L C 1.244 177.900 176.870 -0.356 0.000 1.120 29 L CA 0.363 54.935 54.840 -0.446 0.000 0.913 29 L CB 0.123 41.644 42.059 -0.898 0.000 1.213 29 L HN 0.447 nan 8.230 nan 0.000 0.515 30 G N 1.769 110.435 108.800 -0.223 0.000 2.353 30 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.294 30 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.294 30 G C -0.523 174.305 174.900 -0.120 0.000 1.077 30 G CA 0.455 45.476 45.100 -0.132 0.000 1.098 30 G HN 0.152 nan 8.290 nan 0.000 0.511 31 V N -0.300 119.524 119.914 -0.149 0.000 2.962 31 V HA 0.714 4.834 4.120 -0.000 0.000 0.313 31 V C -0.785 175.260 176.094 -0.081 0.000 1.099 31 V CA -1.081 61.162 62.300 -0.095 0.000 0.971 31 V CB 2.123 33.885 31.823 -0.102 0.000 1.028 31 V HN 0.267 nan 8.190 nan 0.000 0.430 32 D N 2.726 123.096 120.400 -0.050 0.000 2.256 32 D HA 0.549 5.189 4.640 -0.000 0.000 0.250 32 D C -0.098 176.168 176.300 -0.057 0.000 1.093 32 D CA 0.367 54.339 54.000 -0.046 0.000 0.882 32 D CB 1.632 42.414 40.800 -0.030 0.000 1.185 32 D HN 0.844 nan 8.370 nan 0.000 0.437 33 T N -0.948 113.578 114.554 -0.047 0.000 2.848 33 T HA 0.576 4.925 4.350 -0.000 0.000 0.285 33 T C -0.328 174.374 174.700 0.003 0.000 0.995 33 T CA -1.084 60.992 62.100 -0.041 0.000 0.970 33 T CB 1.354 70.198 68.868 -0.040 0.000 0.976 33 T HN 0.105 nan 8.240 nan 0.000 0.441 34 K N 2.686 123.076 120.400 -0.017 0.000 2.449 34 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 34 K C -1.493 175.228 176.600 0.201 0.000 0.989 34 K CA -0.627 55.704 56.287 0.073 0.000 0.916 34 K CB 1.566 34.079 32.500 0.023 0.000 1.136 34 K HN 0.674 nan 8.250 nan 0.000 0.439 35 F N 4.144 124.175 119.950 0.136 0.000 2.420 35 F HA 0.481 5.008 4.527 -0.001 0.000 0.342 35 F C -1.078 174.888 175.800 0.276 0.000 1.113 35 F CA -1.022 57.087 58.000 0.182 0.000 1.059 35 F CB 0.645 39.709 39.000 0.106 0.000 1.128 35 F HN 0.435 nan 8.300 nan 0.000 0.475 36 F N 7.552 127.168 119.950 -0.557 0.000 2.547 36 F HA 0.676 5.203 4.527 -0.000 0.000 0.316 36 F C -1.800 173.597 175.800 -0.671 0.000 1.121 36 F CA -0.971 56.769 58.000 -0.433 0.000 0.911 36 F CB 1.618 40.499 39.000 -0.197 0.000 1.179 36 F HN 0.354 nan 8.300 nan 0.000 0.443 37 V N 4.112 123.193 119.914 -1.388 0.000 2.623 37 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 37 V C -2.819 172.550 176.094 -1.207 0.000 1.054 37 V CA -2.216 59.319 62.300 -1.276 0.000 0.882 37 V CB 1.231 32.682 31.823 -0.619 0.000 1.002 37 V HN 0.654 nan 8.190 nan 0.000 0.424 38 P HA 0.197 nan 4.420 nan 0.000 0.271 38 P C 0.703 177.855 177.300 -0.246 0.000 1.233 38 P CA -0.156 62.685 63.100 -0.432 0.000 0.789 38 P CB 0.667 32.246 31.700 -0.203 0.000 0.951 39 Q N 0.428 120.165 119.800 -0.104 0.000 2.096 39 Q HA -0.155 4.184 4.340 -0.000 0.000 0.204 39 Q C 0.578 176.554 176.000 -0.040 0.000 0.982 39 Q CA 1.831 57.604 55.803 -0.050 0.000 0.850 39 Q CB -0.117 28.614 28.738 -0.011 0.000 0.901 39 Q HN 0.621 nan 8.270 nan 0.000 0.422 40 K N -2.047 118.325 120.400 -0.047 0.000 2.480 40 K HA 0.317 4.637 4.320 -0.000 0.000 0.258 40 K C -0.644 175.923 176.600 -0.054 0.000 0.990 40 K CA -0.807 55.462 56.287 -0.029 0.000 0.857 40 K CB 1.227 33.724 32.500 -0.005 0.000 1.384 40 K HN -0.072 nan 8.250 nan 0.000 0.446 41 C N 2.226 121.502 119.300 -0.041 0.000 1.986 41 C HA -0.004 4.456 4.460 -0.000 0.000 0.404 41 C C -0.499 174.465 174.990 -0.043 0.000 1.551 41 C CA 1.341 60.330 59.018 -0.048 0.000 1.457 41 C CB -1.739 25.988 27.740 -0.023 0.000 2.639 41 C HN 0.821 nan 8.230 nan 0.000 0.590 42 D N 4.630 124.998 120.400 -0.054 0.000 2.300 42 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 42 D C 0.159 176.440 176.300 -0.030 0.000 1.326 42 D CA -0.577 53.404 54.000 -0.033 0.000 0.942 42 D CB 0.249 41.037 40.800 -0.021 0.000 1.495 42 D HN 0.432 nan 8.370 nan 0.000 0.545 43 I N 3.893 124.447 120.570 -0.025 0.000 2.264 43 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 43 I C 1.575 177.680 176.117 -0.019 0.000 1.111 43 I CA 1.593 62.880 61.300 -0.023 0.000 1.382 43 I CB -0.093 37.896 38.000 -0.018 0.000 1.060 43 I HN 0.411 nan 8.210 nan 0.000 0.418 44 N N 0.598 119.287 118.700 -0.017 0.000 2.188 44 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 44 N C 1.891 177.387 175.510 -0.024 0.000 1.018 44 N CA 1.372 54.408 53.050 -0.023 0.000 0.858 44 N CB -0.174 38.300 38.487 -0.021 0.000 0.989 44 N HN 0.516 nan 8.380 nan 0.000 0.426 45 A N 1.454 124.277 122.820 0.005 0.000 1.902 45 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 45 A C 2.175 179.805 177.584 0.076 0.000 1.181 45 A CA 1.180 53.249 52.037 0.053 0.000 0.623 45 A CB -0.505 18.576 19.000 0.135 0.000 0.818 45 A HN 0.317 nan 8.150 nan 0.000 0.443 46 Q N -1.187 118.658 119.800 0.074 0.000 1.993 46 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 46 Q C 2.041 178.005 176.000 -0.061 0.000 0.984 46 Q CA 1.441 57.271 55.803 0.045 0.000 0.837 46 Q CB -0.320 28.413 28.738 -0.008 0.000 0.902 46 Q HN 0.496 nan 8.270 nan 0.000 0.423 47 L N 0.945 122.135 121.223 -0.056 0.000 2.131 47 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 47 L C 2.310 179.114 176.870 -0.109 0.000 1.092 47 L CA 1.731 56.530 54.840 -0.068 0.000 0.759 47 L CB -0.504 41.528 42.059 -0.046 0.000 0.903 47 L HN 0.265 nan 8.230 nan 0.000 0.435 48 Q N -1.809 117.911 119.800 -0.133 0.000 2.096 48 Q HA -0.206 4.134 4.340 -0.000 0.000 0.197 48 Q C 2.171 177.998 176.000 -0.289 0.000 0.964 48 Q CA 1.257 56.957 55.803 -0.172 0.000 0.838 48 Q CB 0.000 28.647 28.738 -0.152 0.000 0.906 48 Q HN 0.379 nan 8.270 nan 0.000 0.444 49 M N 0.421 119.774 119.600 -0.412 0.000 2.213 49 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 49 M C 1.657 177.501 176.300 -0.760 0.000 1.062 49 M CA 1.118 55.978 55.300 -0.732 0.000 1.105 49 M CB -0.448 31.553 32.600 -0.999 0.000 1.385 49 M HN 0.288 nan 8.290 nan 0.000 0.417 50 L N 0.378 121.350 121.223 -0.418 0.000 2.017 50 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 50 L C 2.300 179.083 176.870 -0.146 0.000 1.073 50 L CA 1.886 56.594 54.840 -0.220 0.000 0.745 50 L CB -0.942 41.068 42.059 -0.082 0.000 0.894 50 L HN 0.317 nan 8.230 nan 0.000 0.432 51 E N -1.113 118.995 120.200 -0.154 0.000 2.110 51 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 51 E C 2.360 178.904 176.600 -0.094 0.000 0.988 51 E CA 1.308 57.650 56.400 -0.097 0.000 0.804 51 E CB -0.268 29.374 29.700 -0.096 0.000 0.745 51 E HN 0.496 nan 8.360 nan 0.000 0.458 52 S N -0.133 115.454 115.700 -0.188 0.000 2.355 52 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 52 S C 1.823 176.436 174.600 0.021 0.000 1.031 52 S CA 0.705 58.819 58.200 -0.144 0.000 0.993 52 S CB -0.211 62.825 63.200 -0.274 0.000 0.859 52 S HN 0.092 nan 8.310 nan 0.000 0.453 53 F N 1.934 121.841 119.950 -0.071 0.000 2.120 53 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 53 F C 2.193 177.977 175.800 -0.026 0.000 1.095 53 F CA 0.389 58.363 58.000 -0.043 0.000 1.249 53 F CB -1.180 37.801 39.000 -0.032 0.000 0.995 53 F HN 0.249 nan 8.300 nan 0.000 0.480 54 I N -0.257 120.415 120.570 0.170 0.000 2.113 54 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 54 I C 2.683 178.835 176.117 0.058 0.000 1.070 54 I CA 1.344 62.697 61.300 0.089 0.000 1.332 54 I CB -0.947 37.083 38.000 0.050 0.000 1.044 54 I HN 0.071 nan 8.210 nan 0.000 0.402 55 A N 0.386 123.228 122.820 0.036 0.000 1.859 55 A HA -0.329 3.990 4.320 -0.000 0.000 0.217 55 A C 2.268 179.871 177.584 0.031 0.000 1.198 55 A CA 2.283 54.333 52.037 0.020 0.000 0.629 55 A CB -0.957 18.043 19.000 -0.000 0.000 0.830 55 A HN 0.519 nan 8.150 nan 0.000 0.446 56 E N -1.147 119.084 120.200 0.051 0.000 2.333 56 E HA -0.023 4.327 4.350 -0.000 0.000 0.200 56 E C 1.044 177.669 176.600 0.042 0.000 1.010 56 E CA 0.660 57.092 56.400 0.054 0.000 0.841 56 E CB -0.425 29.332 29.700 0.095 0.000 0.757 56 E HN 0.929 nan 8.360 nan 0.000 0.508 57 G N 0.791 109.618 108.800 0.045 0.000 2.212 57 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.255 57 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.255 57 G C 0.356 175.265 174.900 0.015 0.000 1.062 57 G CA 0.239 45.356 45.100 0.028 0.000 0.815 57 G HN 0.462 nan 8.290 nan 0.000 0.497 58 V N -2.651 117.269 119.914 0.010 0.000 3.432 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 58 V C 1.267 177.346 176.094 -0.024 0.000 1.107 58 V CA 1.038 63.313 62.300 -0.041 0.000 1.153 58 V CB 0.561 32.300 31.823 -0.140 0.000 1.072 58 V HN 0.276 nan 8.190 nan 0.000 0.485 59 N N 0.508 119.186 118.700 -0.036 0.000 2.322 59 N HA 0.440 5.180 4.740 -0.000 0.000 0.181 59 N C 0.388 175.897 175.510 -0.003 0.000 1.088 59 N CA 0.661 53.704 53.050 -0.013 0.000 0.885 59 N CB 0.667 39.149 38.487 -0.009 0.000 1.013 59 N HN 1.091 nan 8.380 nan 0.000 0.472 60 G N 0.239 109.027 108.800 -0.020 0.000 2.768 60 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 60 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 60 G C -1.677 173.209 174.900 -0.022 0.000 1.430 60 G CA -0.537 44.566 45.100 0.006 0.000 1.030 60 G HN -0.037 nan 8.290 nan 0.000 0.553 61 I N 1.045 121.635 120.570 0.033 0.000 2.509 61 I HA 0.681 4.851 4.170 -0.000 0.000 0.293 61 I C 0.184 176.355 176.117 0.091 0.000 1.020 61 I CA -1.019 60.312 61.300 0.052 0.000 1.088 61 I CB 2.363 40.437 38.000 0.124 0.000 1.267 61 I HN 0.651 nan 8.210 nan 0.000 0.430 62 A N 7.304 130.186 122.820 0.104 0.000 2.330 62 A HA 0.825 5.145 4.320 -0.000 0.000 0.313 62 A C -1.095 176.582 177.584 0.156 0.000 1.124 62 A CA -0.452 51.663 52.037 0.129 0.000 0.774 62 A CB 1.292 20.366 19.000 0.123 0.000 1.198 62 A HN 0.737 nan 8.150 nan 0.000 0.465 63 I N 1.570 122.230 120.570 0.150 0.000 2.785 63 I HA 0.739 4.908 4.170 -0.000 0.000 0.302 63 I C -0.117 176.093 176.117 0.155 0.000 1.069 63 I CA -0.950 60.429 61.300 0.131 0.000 1.045 63 I CB 2.158 40.220 38.000 0.104 0.000 1.236 63 I HN 0.676 nan 8.210 nan 0.000 0.429 64 A N 7.706 130.597 122.820 0.118 0.000 2.508 64 A HA 0.655 4.975 4.320 -0.000 0.000 0.336 64 A C -2.680 174.951 177.584 0.079 0.000 1.360 64 A CA -1.580 50.566 52.037 0.181 0.000 0.841 64 A CB -0.105 19.092 19.000 0.329 0.000 1.136 64 A HN 0.370 nan 8.150 nan 0.000 0.489 65 P HA 0.148 nan 4.420 nan 0.000 0.267 65 P C 0.805 178.127 177.300 0.038 0.000 1.205 65 P CA 0.296 63.424 63.100 0.047 0.000 0.765 65 P CB 1.244 32.979 31.700 0.057 0.000 0.828 66 S N 0.729 116.430 115.700 0.002 0.000 2.425 66 S HA -0.044 4.425 4.470 -0.000 0.000 0.225 66 S C 0.683 175.287 174.600 0.007 0.000 1.024 66 S CA 0.986 59.186 58.200 0.001 0.000 0.951 66 S CB -0.181 63.004 63.200 -0.026 0.000 0.796 66 S HN 0.555 nan 8.310 nan 0.000 0.498 67 D N 0.940 121.343 120.400 0.005 0.000 2.454 67 D HA 0.228 4.867 4.640 -0.000 0.000 0.247 67 D C -2.026 174.280 176.300 0.011 0.000 1.129 67 D CA -2.167 51.837 54.000 0.006 0.000 0.877 67 D CB 1.726 42.525 40.800 -0.001 0.000 1.082 67 D HN -0.005 nan 8.370 nan 0.000 0.537 68 P HA -0.135 nan 4.420 nan 0.000 0.218 68 P C 0.993 178.299 177.300 0.010 0.000 1.146 68 P CA 1.110 64.221 63.100 0.018 0.000 0.813 68 P CB 0.449 32.156 31.700 0.011 0.000 0.778 69 T N -0.739 113.818 114.554 0.005 0.000 2.983 69 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 69 T C 2.117 176.817 174.700 -0.000 0.000 1.037 69 T CA 0.843 62.944 62.100 0.001 0.000 1.142 69 T CB -0.626 68.242 68.868 -0.001 0.000 0.876 69 T HN 0.028 nan 8.240 nan 0.000 0.455 70 A N 2.047 124.867 122.820 -0.001 0.000 2.015 70 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 70 A C 2.571 180.152 177.584 -0.005 0.000 1.163 70 A CA 1.479 53.513 52.037 -0.004 0.000 0.646 70 A CB -0.989 18.007 19.000 -0.007 0.000 0.806 70 A HN 0.474 nan 8.150 nan 0.000 0.448 71 V N -1.749 118.165 119.914 -0.000 0.000 2.667 71 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 71 V C 2.111 178.205 176.094 0.001 0.000 1.065 71 V CA 1.479 63.781 62.300 0.002 0.000 1.083 71 V CB -1.030 30.801 31.823 0.013 0.000 0.692 71 V HN 0.499 nan 8.190 nan 0.000 0.468 72 I N 0.978 121.547 120.570 -0.000 0.000 2.113 72 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 72 I C 0.254 176.366 176.117 -0.008 0.000 1.057 72 I CA 2.440 63.738 61.300 -0.004 0.000 1.314 72 I CB -1.938 36.059 38.000 -0.005 0.000 1.022 72 I HN 0.390 nan 8.210 nan 0.000 0.408 73 P HA -0.096 nan 4.420 nan 0.000 0.216 73 P C 1.652 178.947 177.300 -0.008 0.000 1.153 73 P CA 1.567 64.662 63.100 -0.008 0.000 0.848 73 P CB -0.209 31.486 31.700 -0.008 0.000 0.787 74 T N 0.009 114.558 114.554 -0.008 0.000 2.684 74 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 74 T C 1.841 176.541 174.700 -0.000 0.000 1.036 74 T CA 1.129 63.225 62.100 -0.007 0.000 1.148 74 T CB -0.999 67.863 68.868 -0.011 0.000 0.863 74 T HN 0.061 nan 8.240 nan 0.000 0.436 75 I N 0.931 121.500 120.570 -0.000 0.000 2.163 75 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 75 I C 2.693 178.799 176.117 -0.018 0.000 1.085 75 I CA 1.426 62.723 61.300 -0.004 0.000 1.347 75 I CB -0.352 37.644 38.000 -0.007 0.000 1.044 75 I HN 0.218 nan 8.210 nan 0.000 0.408 76 K N 1.293 121.681 120.400 -0.021 0.000 2.074 76 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 76 K C 2.184 178.777 176.600 -0.011 0.000 1.048 76 K CA 1.834 58.108 56.287 -0.022 0.000 0.926 76 K CB -0.070 32.421 32.500 -0.016 0.000 0.713 76 K HN 0.105 nan 8.250 nan 0.000 0.444 77 K N -0.387 120.011 120.400 -0.004 0.000 2.097 77 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 77 K C 1.905 178.511 176.600 0.011 0.000 1.050 77 K CA 1.183 57.471 56.287 0.003 0.000 0.938 77 K CB -0.114 32.387 32.500 0.001 0.000 0.718 77 K HN 0.259 nan 8.250 nan 0.000 0.442 78 A N 0.868 123.697 122.820 0.015 0.000 1.930 78 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 78 A C 2.022 179.625 177.584 0.032 0.000 1.175 78 A CA 1.100 53.155 52.037 0.030 0.000 0.627 78 A CB -0.530 18.495 19.000 0.042 0.000 0.815 78 A HN 0.268 nan 8.150 nan 0.000 0.443 79 L N -0.628 120.603 121.223 0.014 0.000 2.083 79 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 79 L C 2.432 179.325 176.870 0.039 0.000 1.083 79 L CA 1.546 56.399 54.840 0.022 0.000 0.752 79 L CB -0.555 41.481 42.059 -0.039 0.000 0.899 79 L HN 0.434 nan 8.230 nan 0.000 0.433 80 E N -0.434 119.780 120.200 0.024 0.000 2.338 80 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 80 E C 1.853 178.469 176.600 0.026 0.000 1.007 80 E CA 0.654 57.068 56.400 0.024 0.000 0.849 80 E CB 0.108 29.817 29.700 0.015 0.000 0.774 80 E HN 0.411 nan 8.360 nan 0.000 0.506 81 M N -1.140 118.477 119.600 0.029 0.000 2.495 81 M HA 0.140 4.620 4.480 -0.000 0.000 0.237 81 M C 1.298 177.618 176.300 0.033 0.000 1.131 81 M CA 0.540 55.857 55.300 0.027 0.000 1.032 81 M CB 0.448 33.064 32.600 0.027 0.000 1.513 81 M HN 0.207 nan 8.290 nan 0.000 0.488 82 G N 1.482 110.309 108.800 0.045 0.000 2.157 82 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.239 82 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.239 82 G C 0.185 175.122 174.900 0.062 0.000 0.982 82 G CA -0.293 44.838 45.100 0.052 0.000 0.650 82 G HN 0.473 nan 8.290 nan 0.000 0.527 83 I N 1.985 122.594 120.570 0.065 0.000 2.396 83 I HA 0.269 4.438 4.170 -0.000 0.000 0.289 83 I C -1.982 174.209 176.117 0.124 0.000 1.056 83 I CA -2.106 59.239 61.300 0.074 0.000 1.365 83 I CB 1.022 39.058 38.000 0.060 0.000 1.407 83 I HN -0.130 nan 8.210 nan 0.000 0.509 84 P HA 0.162 nan 4.420 nan 0.000 0.276 84 P C -0.653 176.778 177.300 0.218 0.000 1.235 84 P CA -0.082 63.202 63.100 0.306 0.000 0.772 84 P CB 0.904 32.716 31.700 0.187 0.000 0.871 85 V N 4.290 124.321 119.914 0.194 0.000 2.715 85 V HA 0.683 4.802 4.120 -0.000 0.000 0.310 85 V C 0.512 176.695 176.094 0.148 0.000 1.054 85 V CA -0.728 61.637 62.300 0.109 0.000 0.928 85 V CB 2.026 33.861 31.823 0.020 0.000 1.007 85 V HN 0.500 nan 8.190 nan 0.000 0.437 86 V N 0.349 120.347 119.914 0.140 0.000 3.181 86 V HA 0.979 5.099 4.120 -0.000 0.000 0.308 86 V C -0.422 175.762 176.094 0.149 0.000 1.214 86 V CA -0.465 61.927 62.300 0.154 0.000 1.053 86 V CB 2.232 34.143 31.823 0.147 0.000 1.069 86 V HN 1.003 nan 8.190 nan 0.000 0.441 87 T N 1.206 115.869 114.554 0.180 0.000 2.863 87 T HA 0.827 5.177 4.350 -0.000 0.000 0.285 87 T C -0.540 174.250 174.700 0.150 0.000 1.009 87 T CA -0.633 61.603 62.100 0.227 0.000 0.989 87 T CB 1.515 70.590 68.868 0.346 0.000 1.004 87 T HN 1.671 nan 8.240 nan 0.000 0.455 88 L N 0.158 121.490 121.223 0.181 0.000 2.333 88 L HA 0.842 5.182 4.340 -0.000 0.000 0.263 88 L C 0.416 177.465 176.870 0.300 0.000 1.014 88 L CA -0.902 53.996 54.840 0.097 0.000 0.820 88 L CB 1.476 43.623 42.059 0.147 0.000 1.352 88 L HN 0.856 nan 8.230 nan 0.000 0.421 89 D N 0.219 120.764 120.400 0.242 0.000 3.958 89 D HA -0.254 4.386 4.640 -0.000 0.000 0.210 89 D C 0.279 176.856 176.300 0.462 0.000 1.329 89 D CA 2.728 56.950 54.000 0.369 0.000 2.355 89 D CB -0.860 40.234 40.800 0.490 0.000 1.233 89 D HN 1.265 nan 8.370 nan 0.000 0.407 90 T N -1.501 113.344 114.554 0.485 0.000 2.886 90 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 90 T C -0.953 173.946 174.700 0.332 0.000 1.012 90 T CA -0.640 61.668 62.100 0.348 0.000 0.982 90 T CB 2.175 71.173 68.868 0.215 0.000 1.018 90 T HN 0.217 nan 8.240 nan 0.000 0.451 91 D N 0.932 121.346 120.400 0.024 0.000 2.253 91 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 91 D C -0.623 175.660 176.300 -0.029 0.000 1.049 91 D CA -0.332 53.590 54.000 -0.130 0.000 0.929 91 D CB 1.948 42.283 40.800 -0.775 0.000 1.176 91 D HN 0.593 nan 8.370 nan 0.000 0.437 92 S N 2.494 118.207 115.700 0.022 0.000 2.259 92 S HA 0.395 4.865 4.470 -0.000 0.000 0.181 92 S C -2.143 172.461 174.600 0.007 0.000 1.589 92 S CA -1.285 56.923 58.200 0.014 0.000 1.234 92 S CB 0.947 64.170 63.200 0.039 0.000 1.119 92 S HN 0.254 nan 8.310 nan 0.000 0.458 93 P HA 0.016 nan 4.420 nan 0.000 0.222 93 P C 0.137 177.437 177.300 -0.001 0.000 1.147 93 P CA 0.996 64.087 63.100 -0.015 0.000 0.790 93 P CB 0.096 31.773 31.700 -0.039 0.000 0.780 94 D N -1.700 118.697 120.400 -0.004 0.000 2.463 94 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 94 D C 1.174 177.470 176.300 -0.006 0.000 1.174 94 D CA 0.366 54.364 54.000 -0.004 0.000 0.829 94 D CB 0.073 40.870 40.800 -0.006 0.000 0.993 94 D HN 0.240 nan 8.370 nan 0.000 0.497 95 S N -0.971 114.726 115.700 -0.006 0.000 2.517 95 S HA 0.295 4.764 4.470 -0.000 0.000 0.214 95 S C 1.727 176.304 174.600 -0.039 0.000 0.991 95 S CA 0.623 58.815 58.200 -0.013 0.000 0.906 95 S CB 0.713 63.913 63.200 0.001 0.000 0.789 95 S HN 0.252 nan 8.310 nan 0.000 0.513 96 G N 1.968 110.736 108.800 -0.054 0.000 2.195 96 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.224 96 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.224 96 G C 0.141 174.903 174.900 -0.230 0.000 0.990 96 G CA -0.192 44.837 45.100 -0.118 0.000 0.639 96 G HN 0.946 nan 8.290 nan 0.000 0.514 97 R N 0.009 120.430 120.500 -0.131 0.000 2.585 97 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 97 R C 0.850 177.118 176.300 -0.053 0.000 1.018 97 R CA 0.363 56.398 56.100 -0.109 0.000 1.072 97 R CB -0.057 30.265 30.300 0.037 0.000 0.953 97 R HN 0.341 nan 8.270 nan 0.000 0.419 98 Y N 1.839 122.203 120.300 0.107 0.000 2.314 98 Y HA 0.093 4.643 4.550 -0.001 0.000 0.293 98 Y C 0.418 176.422 175.900 0.173 0.000 1.129 98 Y CA 0.502 58.672 58.100 0.117 0.000 1.201 98 Y CB 0.726 39.221 38.460 0.058 0.000 0.999 98 Y HN 0.271 nan 8.280 nan 0.000 0.541 99 V N -1.350 118.748 119.914 0.307 0.000 2.851 99 V HA 0.179 4.299 4.120 -0.000 0.000 0.307 99 V C -1.627 174.625 176.094 0.263 0.000 1.129 99 V CA -1.469 60.998 62.300 0.279 0.000 0.932 99 V CB 2.025 33.972 31.823 0.208 0.000 1.024 99 V HN 0.002 nan 8.190 nan 0.000 0.426 100 Y N 4.788 125.181 120.300 0.154 0.000 2.342 100 Y HA 0.805 5.355 4.550 -0.000 0.000 0.334 100 Y C -0.526 175.454 175.900 0.134 0.000 1.067 100 Y CA -0.658 57.522 58.100 0.133 0.000 1.128 100 Y CB 1.444 39.973 38.460 0.115 0.000 1.200 100 Y HN 0.563 nan 8.280 nan 0.000 0.464 101 I N 6.483 126.565 120.570 -0.813 0.000 2.468 101 I HA 0.697 4.867 4.170 -0.000 0.000 0.284 101 I C -0.068 175.607 176.117 -0.737 0.000 1.038 101 I CA -0.452 60.521 61.300 -0.546 0.000 1.083 101 I CB 1.515 39.404 38.000 -0.185 0.000 1.223 101 I HN 0.849 nan 8.210 nan 0.000 0.443 102 G N 3.015 111.531 108.800 -0.473 0.000 2.342 102 G HA2 0.280 4.239 3.960 -0.000 0.000 0.297 102 G HA3 0.280 4.239 3.960 -0.000 0.000 0.297 102 G C -1.159 173.816 174.900 0.126 0.000 1.313 102 G CA -0.655 44.368 45.100 -0.128 0.000 0.830 102 G HN 0.287 nan 8.290 nan 0.000 0.506 103 T N 1.468 116.146 114.554 0.207 0.000 2.853 103 T HA 0.304 4.654 4.350 -0.000 0.000 0.298 103 T C -0.222 174.637 174.700 0.265 0.000 0.978 103 T CA 0.269 62.501 62.100 0.218 0.000 1.152 103 T CB 1.050 70.056 68.868 0.230 0.000 0.914 103 T HN 0.445 nan 8.240 nan 0.000 0.539 104 D N 2.750 123.291 120.400 0.235 0.000 2.365 104 D HA 0.093 4.733 4.640 -0.000 0.000 0.237 104 D C 0.889 177.346 176.300 0.262 0.000 1.190 104 D CA -0.306 53.841 54.000 0.244 0.000 0.867 104 D CB 0.371 41.299 40.800 0.213 0.000 1.050 104 D HN 0.322 nan 8.370 nan 0.000 0.491 105 N N 3.025 121.886 118.700 0.267 0.000 2.142 105 N HA -0.205 4.534 4.740 -0.000 0.000 0.186 105 N C 1.523 177.205 175.510 0.287 0.000 1.023 105 N CA 0.690 53.908 53.050 0.280 0.000 0.852 105 N CB -0.289 38.330 38.487 0.219 0.000 0.998 105 N HN 0.578 nan 8.380 nan 0.000 0.424 106 Y N 2.407 122.814 120.300 0.179 0.000 2.097 106 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 106 Y C 2.517 178.550 175.900 0.220 0.000 1.152 106 Y CA 1.801 60.009 58.100 0.181 0.000 1.136 106 Y CB -0.235 38.302 38.460 0.129 0.000 0.975 106 Y HN -0.012 nan 8.280 nan 0.000 0.498 107 Q N 0.377 120.367 119.800 0.317 0.000 2.061 107 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 107 Q C 2.577 178.680 176.000 0.172 0.000 0.984 107 Q CA 1.560 57.492 55.803 0.215 0.000 0.846 107 Q CB -1.081 27.779 28.738 0.205 0.000 0.902 107 Q HN 0.651 nan 8.270 nan 0.000 0.421 108 A N 0.854 123.801 122.820 0.212 0.000 1.859 108 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 108 A C 2.378 180.137 177.584 0.293 0.000 1.198 108 A CA 2.298 54.473 52.037 0.230 0.000 0.629 108 A CB -1.455 17.746 19.000 0.335 0.000 0.830 108 A HN 0.477 nan 8.150 nan 0.000 0.446 109 G N -1.910 107.120 108.800 0.384 0.000 2.505 109 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 109 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 109 G C 1.547 176.511 174.900 0.108 0.000 1.145 109 G CA 1.517 46.820 45.100 0.338 0.000 0.761 109 G HN 0.584 nan 8.290 nan 0.000 0.571 110 Y N 1.882 122.087 120.300 -0.159 0.000 2.097 110 Y HA -0.206 4.343 4.550 -0.000 0.000 0.282 110 Y C 3.305 179.137 175.900 -0.113 0.000 1.152 110 Y CA 2.406 60.379 58.100 -0.212 0.000 1.136 110 Y CB -0.614 37.695 38.460 -0.252 0.000 0.975 110 Y HN 0.241 nan 8.280 nan 0.000 0.498 111 T N 0.409 115.068 114.554 0.175 0.000 2.653 111 T HA -0.350 3.999 4.350 -0.000 0.000 0.268 111 T C 2.046 176.749 174.700 0.005 0.000 1.035 111 T CA 1.824 63.979 62.100 0.091 0.000 1.154 111 T CB -0.976 67.932 68.868 0.067 0.000 0.862 111 T HN 0.510 nan 8.240 nan 0.000 0.441 112 A N 1.342 124.185 122.820 0.039 0.000 1.933 112 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 112 A C 2.628 180.179 177.584 -0.055 0.000 1.175 112 A CA 1.858 53.938 52.037 0.072 0.000 0.628 112 A CB -1.384 17.792 19.000 0.293 0.000 0.814 112 A HN 0.533 nan 8.150 nan 0.000 0.444 113 G N 0.184 108.819 108.800 -0.276 0.000 2.453 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 113 G C 1.535 176.138 174.900 -0.494 0.000 1.201 113 G CA 1.080 45.742 45.100 -0.730 0.000 0.784 113 G HN 0.441 nan 8.290 nan 0.000 0.545 114 L N -0.120 120.883 121.223 -0.367 0.000 2.043 114 L HA -0.127 4.212 4.340 -0.000 0.000 0.212 114 L C 2.806 179.589 176.870 -0.145 0.000 1.075 114 L CA 0.544 55.250 54.840 -0.224 0.000 0.752 114 L CB -0.547 41.455 42.059 -0.096 0.000 0.891 114 L HN 0.111 nan 8.230 nan 0.000 0.432 115 I N -0.610 119.898 120.570 -0.102 0.000 2.163 115 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 115 I C 2.535 178.620 176.117 -0.054 0.000 1.085 115 I CA 1.638 62.907 61.300 -0.052 0.000 1.347 115 I CB -0.441 37.550 38.000 -0.015 0.000 1.044 115 I HN 0.241 nan 8.210 nan 0.000 0.408 116 M N 0.456 120.012 119.600 -0.073 0.000 2.080 116 M HA -0.251 4.228 4.480 -0.000 0.000 0.260 116 M C 2.279 178.519 176.300 -0.101 0.000 1.068 116 M CA 1.894 57.167 55.300 -0.046 0.000 1.109 116 M CB -0.536 32.056 32.600 -0.013 0.000 1.342 116 M HN 0.087 nan 8.290 nan 0.000 0.405 117 K N -0.429 119.859 120.400 -0.186 0.000 2.089 117 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 117 K C 2.067 178.608 176.600 -0.097 0.000 1.048 117 K CA 2.249 58.438 56.287 -0.164 0.000 0.926 117 K CB -0.276 32.101 32.500 -0.205 0.000 0.714 117 K HN 0.580 nan 8.250 nan 0.000 0.448 118 E N -0.103 120.049 120.200 -0.079 0.000 2.072 118 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 118 E C 2.002 178.581 176.600 -0.034 0.000 0.982 118 E CA 0.783 57.153 56.400 -0.050 0.000 0.803 118 E CB 0.076 29.753 29.700 -0.039 0.000 0.755 118 E HN 0.189 nan 8.360 nan 0.000 0.453 119 L N 0.340 121.546 121.223 -0.028 0.000 2.046 119 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 119 L C 2.079 178.940 176.870 -0.015 0.000 1.077 119 L CA 1.230 56.063 54.840 -0.012 0.000 0.747 119 L CB -0.186 41.876 42.059 0.005 0.000 0.896 119 L HN 0.198 nan 8.230 nan 0.000 0.432 120 L N -0.954 120.254 121.223 -0.026 0.000 2.558 120 L HA 0.193 4.533 4.340 -0.000 0.000 0.225 120 L C 1.326 178.175 176.870 -0.034 0.000 1.128 120 L CA 0.461 55.284 54.840 -0.029 0.000 0.868 120 L CB -0.643 41.395 42.059 -0.035 0.000 1.006 120 L HN 0.493 nan 8.230 nan 0.000 0.454 121 G N 0.315 109.093 108.800 -0.037 0.000 2.221 121 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 121 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 121 G C 0.994 175.868 174.900 -0.042 0.000 1.041 121 G CA 0.358 45.437 45.100 -0.035 0.000 0.807 121 G HN 0.635 nan 8.290 nan 0.000 0.502 122 G N -1.643 107.123 108.800 -0.057 0.000 2.212 122 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.266 122 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.266 122 G C 0.235 175.099 174.900 -0.060 0.000 0.978 122 G CA 1.353 46.414 45.100 -0.065 0.000 0.632 122 G HN 1.263 nan 8.290 nan 0.000 0.537 123 K N -0.214 120.155 120.400 -0.050 0.000 2.397 123 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 123 K C 0.230 176.803 176.600 -0.045 0.000 0.932 123 K CA -0.011 56.249 56.287 -0.045 0.000 0.795 123 K CB 2.273 34.752 32.500 -0.035 0.000 1.159 123 K HN 1.099 nan 8.250 nan 0.000 0.424 124 G N 1.589 110.360 108.800 -0.047 0.000 2.336 124 G HA2 0.130 4.090 3.960 -0.000 0.000 0.300 124 G HA3 0.130 4.090 3.960 -0.000 0.000 0.300 124 G C -1.832 173.033 174.900 -0.058 0.000 1.375 124 G CA -1.004 44.066 45.100 -0.049 0.000 0.885 124 G HN 0.328 nan 8.290 nan 0.000 0.599 125 K N -0.406 119.949 120.400 -0.075 0.000 2.244 125 K HA 0.724 5.044 4.320 -0.000 0.000 0.260 125 K C -0.849 175.676 176.600 -0.125 0.000 0.951 125 K CA -0.731 55.492 56.287 -0.107 0.000 0.826 125 K CB 2.501 34.916 32.500 -0.143 0.000 1.108 125 K HN 0.338 nan 8.250 nan 0.000 0.433 126 V N 3.167 123.016 119.914 -0.108 0.000 2.656 126 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 126 V C -0.674 175.348 176.094 -0.119 0.000 1.051 126 V CA -0.931 61.317 62.300 -0.087 0.000 0.893 126 V CB 2.127 33.992 31.823 0.069 0.000 0.999 126 V HN 0.448 nan 8.190 nan 0.000 0.426 127 V N 5.459 125.274 119.914 -0.165 0.000 2.581 127 V HA 0.542 4.662 4.120 -0.000 0.000 0.303 127 V C -0.231 175.928 176.094 0.109 0.000 1.041 127 V CA -0.523 61.753 62.300 -0.040 0.000 0.907 127 V CB 1.986 33.802 31.823 -0.011 0.000 0.994 127 V HN 0.640 nan 8.190 nan 0.000 0.442 128 I N 3.034 123.653 120.570 0.080 0.000 2.377 128 I HA 0.592 4.762 4.170 -0.000 0.000 0.293 128 I C 0.625 176.726 176.117 -0.026 0.000 0.987 128 I CA -0.310 61.003 61.300 0.020 0.000 1.185 128 I CB 1.861 39.852 38.000 -0.015 0.000 1.341 128 I HN 0.736 nan 8.210 nan 0.000 0.455 129 G N 3.351 112.070 108.800 -0.134 0.000 2.502 129 G HA2 0.526 4.486 3.960 -0.000 0.000 0.311 129 G HA3 0.526 4.486 3.960 -0.000 0.000 0.311 129 G C -0.683 174.037 174.900 -0.300 0.000 1.270 129 G CA -0.227 44.763 45.100 -0.183 0.000 0.948 129 G HN 0.523 nan 8.290 nan 0.000 0.487 130 T N 0.046 114.428 114.554 -0.287 0.000 2.887 130 T HA 0.648 4.997 4.350 -0.000 0.000 0.292 130 T C 1.163 175.662 174.700 -0.336 0.000 1.087 130 T CA 0.293 62.141 62.100 -0.420 0.000 1.009 130 T CB 1.733 70.325 68.868 -0.460 0.000 1.203 130 T HN 0.538 nan 8.240 nan 0.000 0.518 131 G N 0.323 108.856 108.800 -0.445 0.000 2.939 131 G HA2 0.406 4.366 3.960 -0.000 0.000 0.216 131 G HA3 0.406 4.366 3.960 -0.000 0.000 0.216 131 G C 0.269 175.135 174.900 -0.056 0.000 1.125 131 G CA 0.305 45.323 45.100 -0.138 0.000 0.766 131 G HN 0.834 nan 8.290 nan 0.000 0.541 132 S N -1.074 114.534 115.700 -0.154 0.000 2.556 132 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 132 S C -0.370 174.177 174.600 -0.088 0.000 1.135 132 S CA -0.639 57.535 58.200 -0.043 0.000 0.858 132 S CB 1.436 64.691 63.200 0.092 0.000 1.114 132 S HN -0.020 nan 8.310 nan 0.000 0.468 133 L N 2.887 124.084 121.223 -0.044 0.000 3.016 133 L HA 0.247 4.587 4.340 -0.000 0.000 0.267 133 L C 1.550 178.413 176.870 -0.012 0.000 1.182 133 L CA 0.353 55.169 54.840 -0.039 0.000 0.997 133 L CB 0.529 42.567 42.059 -0.035 0.000 1.354 133 L HN 0.900 nan 8.230 nan 0.000 0.569 134 T N -3.686 110.870 114.554 0.002 0.000 3.026 134 T HA 0.303 4.652 4.350 -0.000 0.000 0.245 134 T C 1.032 175.748 174.700 0.026 0.000 1.004 134 T CA 0.345 62.453 62.100 0.014 0.000 1.069 134 T CB 0.136 69.012 68.868 0.014 0.000 1.005 134 T HN 0.080 nan 8.240 nan 0.000 0.472 135 A N 1.786 124.633 122.820 0.044 0.000 2.531 135 A HA 0.506 4.826 4.320 -0.000 0.000 0.236 135 A C 1.488 179.109 177.584 0.062 0.000 1.062 135 A CA -0.170 51.907 52.037 0.068 0.000 0.760 135 A CB -0.146 18.932 19.000 0.130 0.000 0.995 135 A HN 0.461 nan 8.150 nan 0.000 0.501 136 M N 1.804 121.439 119.600 0.059 0.000 2.086 136 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 136 M C 2.200 178.547 176.300 0.080 0.000 1.067 136 M CA 2.198 57.533 55.300 0.059 0.000 1.116 136 M CB -0.428 32.199 32.600 0.045 0.000 1.348 136 M HN 1.014 nan 8.290 nan 0.000 0.407 137 N N -0.506 118.253 118.700 0.098 0.000 2.104 137 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 137 N C 1.630 177.187 175.510 0.078 0.000 1.024 137 N CA 2.189 55.309 53.050 0.116 0.000 0.853 137 N CB -1.055 37.517 38.487 0.141 0.000 1.008 137 N HN 0.277 nan 8.380 nan 0.000 0.424 138 S N 0.004 115.744 115.700 0.066 0.000 2.368 138 S HA 0.112 4.581 4.470 -0.000 0.000 0.224 138 S C 1.916 176.479 174.600 -0.061 0.000 1.029 138 S CA 0.434 58.570 58.200 -0.107 0.000 0.988 138 S CB -0.404 62.675 63.200 -0.203 0.000 0.838 138 S HN 0.351 nan 8.310 nan 0.000 0.462 139 L N 0.862 122.089 121.223 0.006 0.000 2.056 139 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 139 L C 2.861 179.785 176.870 0.089 0.000 1.078 139 L CA 1.391 56.254 54.840 0.038 0.000 0.749 139 L CB -0.451 41.636 42.059 0.047 0.000 0.901 139 L HN 0.417 nan 8.230 nan 0.000 0.433 140 Q N -0.569 119.300 119.800 0.115 0.000 2.123 140 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 140 Q C 2.314 178.417 176.000 0.171 0.000 0.966 140 Q CA 1.031 56.953 55.803 0.198 0.000 0.845 140 Q CB -0.029 28.840 28.738 0.218 0.000 0.907 140 Q HN 0.432 nan 8.270 nan 0.000 0.439 141 R N 0.281 120.845 120.500 0.108 0.000 2.096 141 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 141 R C 2.119 178.531 176.300 0.186 0.000 1.127 141 R CA 1.128 57.300 56.100 0.120 0.000 0.968 141 R CB -0.202 30.018 30.300 -0.133 0.000 0.861 141 R HN 0.280 nan 8.270 nan 0.000 0.440 142 I N 0.124 120.776 120.570 0.136 0.000 2.333 142 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 142 I C 2.498 178.708 176.117 0.155 0.000 1.106 142 I CA 0.766 62.166 61.300 0.167 0.000 1.411 142 I CB -0.117 37.937 38.000 0.090 0.000 1.082 142 I HN 0.085 nan 8.210 nan 0.000 0.420 143 Q N 1.355 121.245 119.800 0.149 0.000 2.077 143 Q HA -0.166 4.173 4.340 -0.000 0.000 0.206 143 Q C 2.107 178.176 176.000 0.115 0.000 0.989 143 Q CA 2.363 58.281 55.803 0.191 0.000 0.853 143 Q CB -0.888 28.034 28.738 0.307 0.000 0.907 143 Q HN 0.491 nan 8.270 nan 0.000 0.418 144 G N -0.541 108.194 108.800 -0.109 0.000 2.480 144 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 144 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 144 G C 1.345 176.094 174.900 -0.251 0.000 1.200 144 G CA 0.751 45.541 45.100 -0.516 0.000 0.782 144 G HN 0.459 nan 8.290 nan 0.000 0.554 145 F N 1.537 121.318 119.950 -0.280 0.000 2.087 145 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 145 F C 2.779 178.393 175.800 -0.310 0.000 1.100 145 F CA 2.343 60.108 58.000 -0.391 0.000 1.226 145 F CB -0.088 38.576 39.000 -0.561 0.000 0.983 145 F HN 0.056 nan 8.300 nan 0.000 0.479 146 K N -0.116 120.295 120.400 0.017 0.000 2.032 146 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 146 K C 1.712 178.236 176.600 -0.125 0.000 1.048 146 K CA 1.802 58.081 56.287 -0.014 0.000 0.927 146 K CB -0.368 32.177 32.500 0.076 0.000 0.712 146 K HN 0.276 nan 8.250 nan 0.000 0.441 147 D N 0.291 120.642 120.400 -0.081 0.000 2.178 147 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 147 D C 1.642 177.799 176.300 -0.239 0.000 0.980 147 D CA 1.114 55.098 54.000 -0.027 0.000 0.842 147 D CB -0.120 40.819 40.800 0.232 0.000 0.948 147 D HN 0.234 nan 8.370 nan 0.000 0.472 148 A N 0.773 123.222 122.820 -0.619 0.000 2.014 148 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 148 A C 2.129 179.380 177.584 -0.556 0.000 1.163 148 A CA 0.726 52.204 52.037 -0.931 0.000 0.652 148 A CB -0.541 17.709 19.000 -1.250 0.000 0.808 148 A HN 0.426 nan 8.150 nan 0.000 0.449 149 I N -5.202 115.071 120.570 -0.496 0.000 4.018 149 I HA 0.218 4.388 4.170 -0.000 0.000 0.337 149 I C 1.625 177.611 176.117 -0.218 0.000 1.327 149 I CA 0.126 61.202 61.300 -0.374 0.000 1.100 149 I CB 0.013 37.739 38.000 -0.455 0.000 1.025 149 I HN 0.014 nan 8.210 nan 0.000 0.396 150 K N 2.574 122.869 120.400 -0.175 0.000 2.032 150 K HA -0.253 4.067 4.320 -0.000 0.000 0.218 150 K C 1.426 177.982 176.600 -0.073 0.000 1.054 150 K CA 2.675 58.907 56.287 -0.092 0.000 0.941 150 K CB -0.319 32.153 32.500 -0.048 0.000 0.720 150 K HN 0.645 nan 8.250 nan 0.000 0.449 151 D N 0.227 120.586 120.400 -0.070 0.000 2.371 151 D HA -0.064 4.576 4.640 -0.000 0.000 0.234 151 D C 0.491 176.756 176.300 -0.058 0.000 1.049 151 D CA 0.176 54.147 54.000 -0.049 0.000 0.907 151 D CB -0.094 40.686 40.800 -0.034 0.000 0.891 151 D HN 0.110 nan 8.370 nan 0.000 0.531 152 S N -0.734 114.918 115.700 -0.080 0.000 2.739 152 S HA 0.313 4.783 4.470 -0.000 0.000 0.306 152 S C 0.661 175.221 174.600 -0.066 0.000 1.115 152 S CA -0.844 57.309 58.200 -0.078 0.000 0.985 152 S CB 1.857 64.994 63.200 -0.105 0.000 1.133 152 S HN 0.003 nan 8.310 nan 0.000 0.541 153 E N 0.034 120.199 120.200 -0.058 0.000 2.511 153 E HA 0.163 4.513 4.350 -0.000 0.000 0.196 153 E C -0.104 176.463 176.600 -0.054 0.000 1.066 153 E CA 0.056 56.427 56.400 -0.048 0.000 0.871 153 E CB -0.266 29.411 29.700 -0.040 0.000 0.863 153 E HN 0.541 nan 8.360 nan 0.000 0.520 154 I N 2.046 122.574 120.570 -0.070 0.000 2.752 154 I HA -0.056 4.114 4.170 -0.000 0.000 0.287 154 I C 0.523 176.605 176.117 -0.057 0.000 1.188 154 I CA 0.645 61.903 61.300 -0.071 0.000 1.427 154 I CB 0.415 38.355 38.000 -0.100 0.000 1.365 154 I HN 0.043 nan 8.210 nan 0.000 0.585 155 E N 6.888 127.061 120.200 -0.044 0.000 2.263 155 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 155 E C -1.251 175.331 176.600 -0.030 0.000 0.884 155 E CA -0.736 55.642 56.400 -0.037 0.000 0.766 155 E CB 1.491 31.164 29.700 -0.045 0.000 1.196 155 E HN 0.469 nan 8.360 nan 0.000 0.416 156 I N 5.565 126.134 120.570 -0.001 0.000 2.379 156 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 156 I C 1.277 177.370 176.117 -0.039 0.000 1.063 156 I CA -0.177 61.128 61.300 0.007 0.000 1.351 156 I CB 1.174 39.211 38.000 0.061 0.000 1.410 156 I HN 0.542 nan 8.210 nan 0.000 0.505 157 V N 1.202 121.054 119.914 -0.104 0.000 3.590 157 V HA 0.332 4.452 4.120 -0.000 0.000 0.265 157 V C 0.404 176.452 176.094 -0.076 0.000 1.239 157 V CA 0.576 62.785 62.300 -0.152 0.000 1.117 157 V CB -0.279 31.308 31.823 -0.393 0.000 0.818 157 V HN 0.666 nan 8.190 nan 0.000 0.451 158 D N -0.529 119.850 120.400 -0.036 0.000 2.653 158 D HA 0.524 5.164 4.640 -0.000 0.000 0.258 158 D C -1.423 174.892 176.300 0.026 0.000 1.252 158 D CA -0.393 53.624 54.000 0.028 0.000 0.777 158 D CB 2.875 43.734 40.800 0.099 0.000 1.339 158 D HN 0.103 nan 8.370 nan 0.000 0.422 159 I N 2.169 122.753 120.570 0.024 0.000 2.583 159 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 159 I C -0.475 175.635 176.117 -0.011 0.000 1.089 159 I CA -0.404 60.897 61.300 0.002 0.000 1.103 159 I CB 1.261 39.256 38.000 -0.007 0.000 1.209 159 I HN 0.063 nan 8.210 nan 0.000 0.484 160 L N 4.951 126.167 121.223 -0.011 0.000 2.315 160 L HA 0.292 4.632 4.340 -0.000 0.000 0.283 160 L C 0.321 177.151 176.870 -0.068 0.000 1.089 160 L CA -0.120 54.706 54.840 -0.024 0.000 0.833 160 L CB 0.166 42.224 42.059 -0.003 0.000 1.170 160 L HN 0.488 nan 8.230 nan 0.000 0.442 161 N N 2.482 121.145 118.700 -0.063 0.000 2.527 161 N HA 0.083 4.823 4.740 -0.000 0.000 0.236 161 N C 0.057 175.520 175.510 -0.079 0.000 0.999 161 N CA -0.620 52.381 53.050 -0.081 0.000 0.935 161 N CB 0.901 39.349 38.487 -0.065 0.000 1.132 161 N HN 0.531 nan 8.380 nan 0.000 0.511 162 D N 1.021 121.360 120.400 -0.102 0.000 2.325 162 D HA 0.078 4.718 4.640 -0.000 0.000 0.225 162 D C -0.049 176.186 176.300 -0.108 0.000 1.096 162 D CA -0.326 53.611 54.000 -0.106 0.000 0.844 162 D CB -0.697 40.023 40.800 -0.134 0.000 0.925 162 D HN 0.361 nan 8.370 nan 0.000 0.513 163 C N 2.024 121.273 119.300 -0.086 0.000 3.563 163 C HA -0.181 4.279 4.460 -0.000 0.000 0.284 163 C C 0.301 175.242 174.990 -0.082 0.000 1.356 163 C CA 0.262 59.242 59.018 -0.064 0.000 2.166 163 C CB -2.439 25.271 27.740 -0.050 0.000 1.399 163 C HN 0.621 nan 8.230 nan 0.000 0.583 164 E N -0.915 119.227 120.200 -0.097 0.000 2.320 164 E HA -0.222 4.127 4.350 -0.000 0.000 0.234 164 E C -0.256 176.151 176.600 -0.323 0.000 1.183 164 E CA 1.553 57.856 56.400 -0.162 0.000 0.713 164 E CB -0.657 29.015 29.700 -0.047 0.000 1.226 164 E HN 0.949 nan 8.360 nan 0.000 0.382 165 D N -1.028 119.143 120.400 -0.381 0.000 2.616 165 D HA 0.266 4.906 4.640 -0.000 0.000 0.238 165 D C 1.084 177.174 176.300 -0.350 0.000 1.354 165 D CA 0.300 54.097 54.000 -0.339 0.000 0.970 165 D CB 1.085 41.783 40.800 -0.171 0.000 1.369 165 D HN 0.053 nan 8.370 nan 0.000 0.585 166 G N 2.510 111.081 108.800 -0.382 0.000 2.408 166 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 166 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 166 G C 1.397 176.251 174.900 -0.077 0.000 1.150 166 G CA 1.174 46.176 45.100 -0.163 0.000 0.776 166 G HN 0.575 nan 8.290 nan 0.000 0.542 167 A N 1.157 123.939 122.820 -0.063 0.000 1.859 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 167 A C 2.420 179.970 177.584 -0.058 0.000 1.198 167 A CA 2.041 54.053 52.037 -0.041 0.000 0.629 167 A CB -0.565 18.415 19.000 -0.033 0.000 0.830 167 A HN 0.360 nan 8.150 nan 0.000 0.446 168 R N -0.733 119.721 120.500 -0.077 0.000 2.097 168 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 168 R C 2.549 178.797 176.300 -0.085 0.000 1.135 168 R CA 1.530 57.584 56.100 -0.076 0.000 0.934 168 R CB -0.712 29.538 30.300 -0.084 0.000 0.846 168 R HN 0.543 nan 8.270 nan 0.000 0.431 169 A N 0.655 123.408 122.820 -0.113 0.000 1.909 169 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 169 A C 2.390 179.900 177.584 -0.122 0.000 1.223 169 A CA 2.361 54.323 52.037 -0.124 0.000 0.658 169 A CB -1.061 17.862 19.000 -0.130 0.000 0.831 169 A HN 0.183 nan 8.150 nan 0.000 0.462 170 V N -0.342 119.516 119.914 -0.094 0.000 2.287 170 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 170 V C 2.795 178.845 176.094 -0.072 0.000 1.053 170 V CA 2.492 64.741 62.300 -0.085 0.000 1.027 170 V CB -1.003 30.793 31.823 -0.045 0.000 0.646 170 V HN 0.602 nan 8.190 nan 0.000 0.447 171 S N -0.004 115.664 115.700 -0.054 0.000 2.356 171 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 171 S C 1.922 176.502 174.600 -0.034 0.000 1.032 171 S CA 1.555 59.733 58.200 -0.037 0.000 1.005 171 S CB -0.401 62.780 63.200 -0.033 0.000 0.867 171 S HN 0.451 nan 8.310 nan 0.000 0.449 172 L N 1.275 122.470 121.223 -0.046 0.000 1.989 172 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 172 L C 2.878 179.741 176.870 -0.012 0.000 1.071 172 L CA 1.392 56.213 54.840 -0.030 0.000 0.749 172 L CB -0.900 41.130 42.059 -0.047 0.000 0.890 172 L HN 0.339 nan 8.230 nan 0.000 0.431 173 A N -0.035 122.732 122.820 -0.087 0.000 1.908 173 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 173 A C 2.153 179.769 177.584 0.054 0.000 1.181 173 A CA 1.930 53.892 52.037 -0.125 0.000 0.627 173 A CB -0.509 18.221 19.000 -0.450 0.000 0.818 173 A HN 0.509 nan 8.150 nan 0.000 0.445 174 E N -0.300 119.905 120.200 0.008 0.000 2.077 174 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 174 E C 2.378 179.006 176.600 0.047 0.000 0.989 174 E CA 0.859 57.280 56.400 0.035 0.000 0.800 174 E CB -0.334 29.369 29.700 0.006 0.000 0.746 174 E HN 0.631 nan 8.360 nan 0.000 0.452 175 A N 1.891 124.730 122.820 0.031 0.000 1.851 175 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 175 A C 2.483 180.079 177.584 0.020 0.000 1.195 175 A CA 2.062 54.107 52.037 0.013 0.000 0.622 175 A CB -0.942 18.061 19.000 0.006 0.000 0.831 175 A HN 0.307 nan 8.150 nan 0.000 0.444 176 A N -1.010 121.870 122.820 0.101 0.000 1.917 176 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 176 A C 2.096 179.777 177.584 0.161 0.000 1.182 176 A CA 1.916 54.065 52.037 0.187 0.000 0.633 176 A CB -0.616 18.601 19.000 0.362 0.000 0.819 176 A HN 0.455 nan 8.150 nan 0.000 0.448 177 L N 0.271 121.604 121.223 0.183 0.000 2.083 177 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 177 L C 2.107 179.006 176.870 0.048 0.000 1.083 177 L CA 1.729 56.649 54.840 0.134 0.000 0.752 177 L CB -0.691 41.461 42.059 0.156 0.000 0.899 177 L HN 0.385 nan 8.230 nan 0.000 0.433 178 N N -0.806 117.902 118.700 0.013 0.000 2.250 178 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 178 N C 1.814 177.272 175.510 -0.086 0.000 1.017 178 N CA 1.274 54.309 53.050 -0.024 0.000 0.866 178 N CB -0.154 38.321 38.487 -0.020 0.000 0.985 178 N HN 0.349 nan 8.380 nan 0.000 0.429 179 A N 1.229 123.941 122.820 -0.180 0.000 1.930 179 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 179 A C 0.347 177.652 177.584 -0.465 0.000 1.175 179 A CA 1.049 52.860 52.037 -0.377 0.000 0.627 179 A CB -0.342 18.314 19.000 -0.572 0.000 0.815 179 A HN 0.307 nan 8.150 nan 0.000 0.443 180 H N -1.325 117.742 119.070 -0.005 0.000 2.725 180 H HA 0.298 4.854 4.556 -0.000 0.000 0.283 180 H C -2.297 173.016 175.328 -0.025 0.000 1.110 180 H CA -2.016 54.019 56.048 -0.022 0.000 1.289 180 H CB 0.915 30.650 29.762 -0.045 0.000 1.400 180 H HN 0.215 nan 8.280 nan 0.000 0.493 181 P HA -0.075 nan 4.420 nan 0.000 0.225 181 P C 0.867 178.184 177.300 0.028 0.000 1.156 181 P CA 0.826 63.947 63.100 0.035 0.000 0.787 181 P CB 0.418 32.130 31.700 0.019 0.000 0.802 182 D N -0.888 119.533 120.400 0.034 0.000 2.427 182 D HA 0.047 4.686 4.640 -0.000 0.000 0.224 182 D C 0.368 176.654 176.300 -0.023 0.000 1.157 182 D CA -0.502 53.502 54.000 0.006 0.000 0.828 182 D CB -0.632 40.171 40.800 0.005 0.000 0.974 182 D HN 0.061 nan 8.370 nan 0.000 0.498 183 L N 0.946 122.152 121.223 -0.029 0.000 2.453 183 L HA 0.121 4.460 4.340 -0.000 0.000 0.272 183 L C 0.624 177.416 176.870 -0.130 0.000 1.182 183 L CA 0.697 55.467 54.840 -0.117 0.000 0.858 183 L CB 0.749 42.705 42.059 -0.172 0.000 1.120 183 L HN -0.159 nan 8.230 nan 0.000 0.474 184 D N 3.707 124.019 120.400 -0.147 0.000 2.380 184 D HA 0.317 4.957 4.640 -0.000 0.000 0.212 184 D C -0.078 176.153 176.300 -0.114 0.000 1.021 184 D CA 0.882 54.820 54.000 -0.103 0.000 0.884 184 D CB 0.704 41.462 40.800 -0.070 0.000 1.001 184 D HN 0.595 nan 8.370 nan 0.000 0.506 185 A N 0.074 122.778 122.820 -0.192 0.000 2.605 185 A HA 0.532 4.852 4.320 -0.000 0.000 0.294 185 A C -1.779 175.632 177.584 -0.288 0.000 1.062 185 A CA -0.634 51.317 52.037 -0.144 0.000 0.682 185 A CB 0.882 19.882 19.000 -0.001 0.000 1.278 185 A HN -0.087 nan 8.150 nan 0.000 0.410 186 F N 0.396 120.369 119.950 0.039 0.000 2.458 186 F HA 0.756 5.282 4.527 -0.000 0.000 0.330 186 F C -0.320 175.530 175.800 0.083 0.000 1.082 186 F CA -0.595 57.420 58.000 0.025 0.000 0.995 186 F CB 1.923 40.913 39.000 -0.018 0.000 1.170 186 F HN 0.509 nan 8.300 nan 0.000 0.478 187 F N 1.574 121.568 119.950 0.074 0.000 2.536 187 F HA 0.760 5.287 4.527 -0.001 0.000 0.322 187 F C -0.469 175.277 175.800 -0.091 0.000 1.144 187 F CA -1.101 56.840 58.000 -0.099 0.000 0.924 187 F CB 1.324 40.014 39.000 -0.517 0.000 1.181 187 F HN 0.462 nan 8.300 nan 0.000 0.438 188 G N 4.415 112.861 108.800 -0.590 0.000 2.416 188 G HA2 0.520 4.480 3.960 -0.000 0.000 0.324 188 G HA3 0.520 4.480 3.960 -0.000 0.000 0.324 188 G C -0.358 174.108 174.900 -0.723 0.000 1.194 188 G CA -0.632 44.136 45.100 -0.553 0.000 0.922 188 G HN 0.644 nan 8.290 nan 0.000 0.467 189 V N 1.928 121.416 119.914 -0.709 0.000 2.581 189 V HA 0.131 4.251 4.120 -0.000 0.000 0.240 189 V C 0.537 176.364 176.094 -0.446 0.000 1.054 189 V CA 0.818 62.639 62.300 -0.798 0.000 1.076 189 V CB -0.533 30.809 31.823 -0.801 0.000 0.748 189 V HN 0.542 nan 8.190 nan 0.000 0.474 190 Y N -0.418 119.729 120.300 -0.254 0.000 2.408 190 Y HA 0.592 5.142 4.550 -0.000 0.000 0.324 190 Y C 1.440 177.327 175.900 -0.020 0.000 1.302 190 Y CA -1.243 56.794 58.100 -0.105 0.000 1.384 190 Y CB 0.420 38.880 38.460 -0.001 0.000 1.367 190 Y HN 0.000 nan 8.280 nan 0.000 0.525 191 A N -0.048 122.872 122.820 0.166 0.000 2.015 191 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 191 A C 1.708 179.317 177.584 0.040 0.000 1.163 191 A CA 1.195 53.265 52.037 0.056 0.000 0.646 191 A CB -1.082 17.883 19.000 -0.058 0.000 0.806 191 A HN 0.795 nan 8.150 nan 0.000 0.448 192 Y N 0.283 120.613 120.300 0.051 0.000 2.333 192 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 192 Y C 2.267 178.159 175.900 -0.014 0.000 1.144 192 Y CA 1.878 59.992 58.100 0.024 0.000 1.228 192 Y CB -0.418 38.058 38.460 0.028 0.000 0.985 192 Y HN 0.468 nan 8.280 nan 0.000 0.542 193 N N -1.201 117.573 118.700 0.124 0.000 2.278 193 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 193 N C 2.201 177.661 175.510 -0.082 0.000 1.023 193 N CA 0.831 53.867 53.050 -0.023 0.000 0.862 193 N CB -0.548 37.870 38.487 -0.115 0.000 1.003 193 N HN 0.285 nan 8.380 nan 0.000 0.431 194 G N 1.728 110.503 108.800 -0.041 0.000 2.476 194 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 194 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 194 G C -0.871 173.971 174.900 -0.098 0.000 1.164 194 G CA 0.825 45.895 45.100 -0.050 0.000 0.768 194 G HN 0.309 nan 8.290 nan 0.000 0.560 195 P HA 0.068 nan 4.420 nan 0.000 0.217 195 P C 2.180 179.443 177.300 -0.062 0.000 1.151 195 P CA 1.728 64.862 63.100 0.057 0.000 0.828 195 P CB -0.121 31.727 31.700 0.245 0.000 0.788 196 A N -0.073 122.721 122.820 -0.045 0.000 1.883 196 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 196 A C 2.297 179.744 177.584 -0.228 0.000 1.186 196 A CA 1.837 53.819 52.037 -0.092 0.000 0.624 196 A CB -1.521 17.432 19.000 -0.079 0.000 0.822 196 A HN 0.158 nan 8.150 nan 0.000 0.444 197 Q N -0.843 118.761 119.800 -0.326 0.000 2.084 197 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 197 Q C 2.396 178.177 176.000 -0.366 0.000 0.978 197 Q CA 1.478 56.974 55.803 -0.512 0.000 0.844 197 Q CB -0.368 28.037 28.738 -0.555 0.000 0.898 197 Q HN 0.701 nan 8.270 nan 0.000 0.426 198 A N 0.589 123.154 122.820 -0.426 0.000 1.898 198 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 198 A C 2.002 179.287 177.584 -0.498 0.000 1.181 198 A CA 1.096 52.751 52.037 -0.637 0.000 0.620 198 A CB -0.660 17.477 19.000 -1.438 0.000 0.819 198 A HN 0.383 nan 8.150 nan 0.000 0.442 199 L N 0.184 121.196 121.223 -0.352 0.000 2.013 199 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 199 L C 2.330 179.170 176.870 -0.051 0.000 1.073 199 L CA 2.263 57.072 54.840 -0.052 0.000 0.753 199 L CB -0.799 41.278 42.059 0.030 0.000 0.890 199 L HN 0.145 nan 8.230 nan 0.000 0.432 200 V N -1.161 118.694 119.914 -0.099 0.000 2.358 200 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 200 V C 2.536 178.628 176.094 -0.004 0.000 1.047 200 V CA 1.522 63.788 62.300 -0.056 0.000 1.035 200 V CB -0.372 31.390 31.823 -0.103 0.000 0.658 200 V HN 0.375 nan 8.190 nan 0.000 0.452 201 V N -0.148 119.760 119.914 -0.010 0.000 2.295 201 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 201 V C 2.417 178.531 176.094 0.033 0.000 1.049 201 V CA 2.380 64.710 62.300 0.051 0.000 1.024 201 V CB -0.636 31.224 31.823 0.061 0.000 0.648 201 V HN 0.535 nan 8.190 nan 0.000 0.447 202 K N 0.166 120.574 120.400 0.012 0.000 2.026 202 K HA -0.224 4.095 4.320 -0.000 0.000 0.208 202 K C 2.049 178.677 176.600 0.047 0.000 1.048 202 K CA 1.863 58.178 56.287 0.046 0.000 0.929 202 K CB -0.213 32.338 32.500 0.086 0.000 0.713 202 K HN 0.399 nan 8.250 nan 0.000 0.439 203 N N 0.571 119.296 118.700 0.040 0.000 2.205 203 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 203 N C 1.301 176.831 175.510 0.034 0.000 1.015 203 N CA 1.320 54.392 53.050 0.036 0.000 0.862 203 N CB -0.245 38.259 38.487 0.029 0.000 0.986 203 N HN 0.294 nan 8.380 nan 0.000 0.429 204 A N -0.134 122.708 122.820 0.037 0.000 2.238 204 A HA 0.367 4.686 4.320 -0.000 0.000 0.208 204 A C 1.282 178.888 177.584 0.036 0.000 1.177 204 A CA 0.625 52.686 52.037 0.039 0.000 0.804 204 A CB -0.499 18.533 19.000 0.053 0.000 0.823 204 A HN 0.274 nan 8.150 nan 0.000 0.482 205 G N -0.505 108.317 108.800 0.037 0.000 2.314 205 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 205 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 205 G C 0.300 175.221 174.900 0.034 0.000 1.059 205 G CA 0.793 45.914 45.100 0.034 0.000 0.982 205 G HN 0.437 nan 8.290 nan 0.000 0.505 206 K N -0.505 119.919 120.400 0.040 0.000 2.706 206 K HA 0.421 4.741 4.320 -0.000 0.000 0.203 206 K C 0.808 177.433 176.600 0.042 0.000 1.102 206 K CA -0.312 55.999 56.287 0.040 0.000 1.058 206 K CB 0.764 33.292 32.500 0.047 0.000 0.779 206 K HN 0.265 nan 8.250 nan 0.000 0.483 207 V N 0.709 120.648 119.914 0.042 0.000 2.557 207 V HA 0.184 4.304 4.120 -0.000 0.000 0.301 207 V C 1.583 177.699 176.094 0.037 0.000 1.026 207 V CA 1.333 63.660 62.300 0.044 0.000 1.137 207 V CB 0.387 32.240 31.823 0.050 0.000 0.917 207 V HN 0.734 nan 8.190 nan 0.000 0.484 208 G N 4.123 112.945 108.800 0.037 0.000 2.363 208 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.238 208 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.238 208 G C 1.027 175.941 174.900 0.022 0.000 1.062 208 G CA 0.565 45.683 45.100 0.030 0.000 0.629 208 G HN 0.638 nan 8.290 nan 0.000 0.514 209 K N 0.007 120.419 120.400 0.021 0.000 2.031 209 K HA 0.231 4.551 4.320 -0.000 0.000 0.205 209 K C 0.943 177.546 176.600 0.006 0.000 1.049 209 K CA 1.405 57.700 56.287 0.012 0.000 0.939 209 K CB 0.094 32.602 32.500 0.013 0.000 0.717 209 K HN 0.317 nan 8.250 nan 0.000 0.438 210 V N 3.673 123.596 119.914 0.016 0.000 2.364 210 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 210 V C -0.005 176.111 176.094 0.036 0.000 1.036 210 V CA -0.713 61.591 62.300 0.007 0.000 0.880 210 V CB 1.085 32.922 31.823 0.023 0.000 0.991 210 V HN 0.137 nan 8.190 nan 0.000 0.460 211 K N 5.072 125.488 120.400 0.026 0.000 2.126 211 K HA 0.628 4.947 4.320 -0.000 0.000 0.257 211 K C -0.533 176.126 176.600 0.098 0.000 1.007 211 K CA -0.299 56.020 56.287 0.054 0.000 0.928 211 K CB 1.788 34.315 32.500 0.044 0.000 1.013 211 K HN 0.502 nan 8.250 nan 0.000 0.473 212 I N 1.332 121.968 120.570 0.110 0.000 2.534 212 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 212 I C -0.833 175.368 176.117 0.141 0.000 1.077 212 I CA -1.094 60.293 61.300 0.145 0.000 1.051 212 I CB 2.146 40.206 38.000 0.100 0.000 1.234 212 I HN 0.043 nan 8.210 nan 0.000 0.425 213 V N 5.179 125.218 119.914 0.208 0.000 2.656 213 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 213 V C -0.095 176.187 176.094 0.314 0.000 1.051 213 V CA -0.389 62.059 62.300 0.247 0.000 0.893 213 V CB 1.885 33.893 31.823 0.307 0.000 0.999 213 V HN 1.091 nan 8.190 nan 0.000 0.426 214 C N 2.302 121.750 119.300 0.247 0.000 3.230 214 C HA 0.761 5.221 4.460 -0.000 0.000 0.376 214 C C -1.312 173.834 174.990 0.259 0.000 1.956 214 C CA -0.994 58.161 59.018 0.229 0.000 1.141 214 C CB 1.028 28.820 27.740 0.087 0.000 2.302 214 C HN 0.587 nan 8.230 nan 0.000 0.422 215 F N 1.837 121.784 119.950 -0.005 0.000 2.532 215 F HA 0.616 5.143 4.527 -0.001 0.000 0.321 215 F C 0.153 175.962 175.800 0.015 0.000 1.089 215 F CA 0.840 58.856 58.000 0.027 0.000 0.926 215 F CB 1.306 40.326 39.000 0.034 0.000 1.168 215 F HN 0.865 nan 8.300 nan 0.000 0.459 216 D N 0.088 120.530 120.400 0.069 0.000 10.639 216 D HA -0.141 4.498 4.640 -0.000 0.000 0.356 216 D C -0.565 175.732 176.300 -0.005 0.000 3.104 216 D CA 0.732 54.770 54.000 0.062 0.000 2.568 216 D CB -0.298 40.569 40.800 0.112 0.000 1.215 216 D HN 0.622 nan 8.370 nan 0.000 0.959 217 T N -2.363 112.193 114.554 0.004 0.000 3.630 217 T HA 0.447 4.796 4.350 -0.000 0.000 0.238 217 T C 0.375 175.067 174.700 -0.013 0.000 1.195 217 T CA -0.221 61.856 62.100 -0.038 0.000 1.433 217 T CB 0.115 68.952 68.868 -0.053 0.000 0.940 217 T HN 0.544 nan 8.240 nan 0.000 0.641 218 T N -0.465 114.084 114.554 -0.009 0.000 2.868 218 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 218 T C -1.727 172.925 174.700 -0.079 0.000 1.028 218 T CA -1.480 60.608 62.100 -0.019 0.000 1.059 218 T CB 0.869 69.736 68.868 -0.002 0.000 0.991 218 T HN -0.127 nan 8.240 nan 0.000 0.531 219 P HA -0.078 nan 4.420 nan 0.000 0.216 219 P C 1.103 178.333 177.300 -0.117 0.000 1.150 219 P CA 0.966 63.962 63.100 -0.173 0.000 0.837 219 P CB 0.019 31.660 31.700 -0.099 0.000 0.786 220 D N -0.723 119.646 120.400 -0.051 0.000 2.117 220 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 220 D C 2.044 178.351 176.300 0.011 0.000 0.987 220 D CA 1.047 55.025 54.000 -0.036 0.000 0.829 220 D CB -0.528 40.286 40.800 0.022 0.000 0.961 220 D HN 0.233 nan 8.370 nan 0.000 0.460 221 I N 0.383 120.985 120.570 0.054 0.000 2.202 221 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 221 I C 2.275 178.427 176.117 0.059 0.000 1.091 221 I CA 0.548 61.913 61.300 0.109 0.000 1.368 221 I CB -0.100 37.931 38.000 0.052 0.000 1.058 221 I HN -0.078 nan 8.210 nan 0.000 0.410 222 L N 0.298 121.479 121.223 -0.071 0.000 2.083 222 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 222 L C 2.588 179.509 176.870 0.086 0.000 1.083 222 L CA 1.562 56.321 54.840 -0.136 0.000 0.752 222 L CB -0.689 41.071 42.059 -0.498 0.000 0.899 222 L HN 0.234 nan 8.230 nan 0.000 0.433 223 Q N -0.800 119.067 119.800 0.111 0.000 2.061 223 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 223 Q C 2.210 178.269 176.000 0.100 0.000 0.984 223 Q CA 2.006 57.962 55.803 0.254 0.000 0.846 223 Q CB -0.569 28.191 28.738 0.037 0.000 0.902 223 Q HN 0.572 nan 8.270 nan 0.000 0.421 224 Y N -1.079 119.287 120.300 0.110 0.000 2.224 224 Y HA -0.189 4.360 4.550 -0.001 0.000 0.289 224 Y C 2.171 178.115 175.900 0.074 0.000 1.146 224 Y CA 0.837 58.983 58.100 0.076 0.000 1.182 224 Y CB 0.156 38.646 38.460 0.050 0.000 0.983 224 Y HN 0.001 nan 8.280 nan 0.000 0.524 225 V N 0.315 120.361 119.914 0.219 0.000 2.295 225 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 225 V C 2.276 178.458 176.094 0.145 0.000 1.049 225 V CA 2.133 64.520 62.300 0.145 0.000 1.024 225 V CB -0.607 31.267 31.823 0.085 0.000 0.648 225 V HN 0.311 nan 8.190 nan 0.000 0.447 226 K N 0.321 120.833 120.400 0.188 0.000 2.032 226 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 226 K C 1.997 178.655 176.600 0.097 0.000 1.048 226 K CA 2.008 58.388 56.287 0.154 0.000 0.927 226 K CB -0.187 32.424 32.500 0.186 0.000 0.712 226 K HN 0.568 nan 8.250 nan 0.000 0.441 227 E N -0.969 119.298 120.200 0.110 0.000 2.472 227 E HA -0.048 4.301 4.350 -0.000 0.000 0.200 227 E C 0.747 177.409 176.600 0.103 0.000 1.046 227 E CA 0.470 56.928 56.400 0.096 0.000 0.871 227 E CB 0.038 29.813 29.700 0.125 0.000 0.806 227 E HN 0.650 nan 8.360 nan 0.000 0.533 228 G N 0.660 109.524 108.800 0.108 0.000 2.147 228 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 228 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 228 G C 0.846 175.802 174.900 0.093 0.000 1.005 228 G CA 0.388 45.540 45.100 0.087 0.000 0.713 228 G HN 0.256 nan 8.290 nan 0.000 0.515 229 V N -0.096 119.896 119.914 0.131 0.000 2.685 229 V HA 0.318 4.438 4.120 -0.000 0.000 0.244 229 V C 1.553 177.683 176.094 0.061 0.000 1.054 229 V CA 1.227 63.588 62.300 0.101 0.000 1.076 229 V CB 0.118 32.025 31.823 0.141 0.000 0.725 229 V HN 0.444 nan 8.190 nan 0.000 0.467 230 I N 0.597 121.223 120.570 0.092 0.000 2.315 230 I HA 0.206 4.375 4.170 -0.000 0.000 0.291 230 I C 0.836 176.994 176.117 0.068 0.000 1.006 230 I CA -0.173 61.169 61.300 0.070 0.000 1.265 230 I CB 1.730 39.779 38.000 0.081 0.000 1.387 230 I HN 0.125 nan 8.210 nan 0.000 0.475 231 Q N 4.458 124.294 119.800 0.059 0.000 2.331 231 Q HA 0.317 4.657 4.340 -0.000 0.000 0.203 231 Q C -0.078 175.943 176.000 0.034 0.000 0.944 231 Q CA 0.312 56.143 55.803 0.047 0.000 0.892 231 Q CB 0.553 29.319 28.738 0.046 0.000 0.983 231 Q HN 0.764 nan 8.270 nan 0.000 0.482 232 A N -0.871 121.971 122.820 0.037 0.000 2.560 232 A HA 0.561 4.880 4.320 -0.000 0.000 0.300 232 A C -1.024 176.567 177.584 0.012 0.000 1.062 232 A CA -0.540 51.504 52.037 0.011 0.000 0.767 232 A CB 1.273 20.282 19.000 0.014 0.000 1.288 232 A HN -0.098 nan 8.150 nan 0.000 0.396 233 T N 2.496 117.021 114.554 -0.047 0.000 2.906 233 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 233 T C -0.773 173.820 174.700 -0.179 0.000 1.061 233 T CA -0.660 61.396 62.100 -0.073 0.000 1.000 233 T CB 0.668 69.502 68.868 -0.056 0.000 1.103 233 T HN 0.580 nan 8.240 nan 0.000 0.486 234 M N 3.778 123.197 119.600 -0.302 0.000 2.111 234 M HA 0.344 4.823 4.480 -0.000 0.000 0.351 234 M C 0.807 176.922 176.300 -0.309 0.000 1.214 234 M CA -0.757 54.291 55.300 -0.419 0.000 1.120 234 M CB -0.182 31.892 32.600 -0.877 0.000 1.443 234 M HN 0.747 nan 8.290 nan 0.000 0.429 235 G N 3.378 112.047 108.800 -0.218 0.000 2.355 235 G HA2 0.383 4.343 3.960 -0.000 0.000 0.276 235 G HA3 0.383 4.343 3.960 -0.000 0.000 0.276 235 G C 0.004 174.888 174.900 -0.026 0.000 1.198 235 G CA -0.403 44.624 45.100 -0.122 0.000 0.876 235 G HN 0.672 nan 8.290 nan 0.000 0.478 236 Q N 0.685 120.513 119.800 0.047 0.000 2.316 236 Q HA 0.395 4.735 4.340 -0.000 0.000 0.215 236 Q C -0.040 176.000 176.000 0.067 0.000 1.020 236 Q CA -0.303 55.552 55.803 0.087 0.000 0.970 236 Q CB 1.503 30.348 28.738 0.178 0.000 1.187 236 Q HN 0.487 nan 8.270 nan 0.000 0.546 237 R N 0.825 121.353 120.500 0.046 0.000 2.651 237 R HA 0.202 4.542 4.340 -0.000 0.000 0.282 237 R C -2.033 174.243 176.300 -0.041 0.000 1.565 237 R CA -1.391 54.720 56.100 0.018 0.000 1.661 237 R CB 0.706 31.031 30.300 0.041 0.000 1.189 237 R HN 0.417 nan 8.270 nan 0.000 0.621 238 P HA -0.224 nan 4.420 nan 0.000 0.216 238 P C 0.869 178.073 177.300 -0.160 0.000 1.150 238 P CA 0.986 63.853 63.100 -0.390 0.000 0.837 238 P CB 0.085 31.208 31.700 -0.960 0.000 0.786 239 Y N -0.094 120.089 120.300 -0.195 0.000 2.097 239 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 239 Y C 2.131 178.016 175.900 -0.025 0.000 1.152 239 Y CA 1.810 59.847 58.100 -0.106 0.000 1.136 239 Y CB -0.756 37.643 38.460 -0.103 0.000 0.975 239 Y HN -0.202 nan 8.280 nan 0.000 0.498 240 M N -0.227 119.444 119.600 0.118 0.000 2.446 240 M HA -0.215 4.264 4.480 -0.000 0.000 0.263 240 M C 1.926 178.234 176.300 0.014 0.000 1.066 240 M CA 1.414 56.741 55.300 0.045 0.000 1.087 240 M CB -0.976 31.653 32.600 0.049 0.000 1.406 240 M HN 0.524 nan 8.290 nan 0.000 0.459 241 M N -1.088 118.505 119.600 -0.011 0.000 2.098 241 M HA -0.043 4.437 4.480 -0.000 0.000 0.262 241 M C 2.325 178.637 176.300 0.021 0.000 1.072 241 M CA 1.809 57.110 55.300 0.001 0.000 1.133 241 M CB -1.085 31.517 32.600 0.003 0.000 1.344 241 M HN 0.339 nan 8.290 nan 0.000 0.414 242 G N -0.781 108.018 108.800 -0.001 0.000 2.418 242 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 242 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 242 G C 1.365 176.232 174.900 -0.055 0.000 1.158 242 G CA 0.681 45.780 45.100 -0.002 0.000 0.771 242 G HN 0.341 nan 8.290 nan 0.000 0.545 243 Y N 1.069 121.214 120.300 -0.258 0.000 2.069 243 Y HA -0.167 4.383 4.550 0.000 0.000 0.278 243 Y C 2.653 178.483 175.900 -0.116 0.000 1.175 243 Y CA 1.838 59.788 58.100 -0.250 0.000 1.134 243 Y CB -0.225 38.036 38.460 -0.331 0.000 0.965 243 Y HN 0.111 nan 8.280 nan 0.000 0.498 244 L N -1.577 119.750 121.223 0.174 0.000 2.313 244 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 244 L C 2.347 179.256 176.870 0.064 0.000 1.119 244 L CA 0.891 55.809 54.840 0.130 0.000 0.809 244 L CB -0.513 41.603 42.059 0.096 0.000 0.933 244 L HN 0.069 nan 8.230 nan 0.000 0.449 245 S N -0.243 115.483 115.700 0.044 0.000 2.382 245 S HA -0.127 4.342 4.470 -0.000 0.000 0.228 245 S C 2.021 176.639 174.600 0.030 0.000 1.027 245 S CA 1.054 59.282 58.200 0.045 0.000 0.991 245 S CB -0.077 63.162 63.200 0.065 0.000 0.823 245 S HN 0.165 nan 8.310 nan 0.000 0.469 246 V N 1.445 121.348 119.914 -0.018 0.000 2.255 246 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 246 V C 2.516 178.604 176.094 -0.010 0.000 1.038 246 V CA 2.008 64.277 62.300 -0.053 0.000 1.008 246 V CB -1.450 30.271 31.823 -0.170 0.000 0.645 246 V HN 0.451 nan 8.190 nan 0.000 0.449 247 T N 0.396 114.930 114.554 -0.032 0.000 2.592 247 T HA -0.258 4.091 4.350 -0.000 0.000 0.267 247 T C 1.925 176.698 174.700 0.122 0.000 1.060 247 T CA 2.083 64.217 62.100 0.056 0.000 1.167 247 T CB -0.492 68.429 68.868 0.088 0.000 0.863 247 T HN 0.221 nan 8.240 nan 0.000 0.431 248 V N 1.039 121.002 119.914 0.081 0.000 2.392 248 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 248 V C 2.433 178.558 176.094 0.051 0.000 1.059 248 V CA 1.488 63.824 62.300 0.060 0.000 1.051 248 V CB -0.549 31.307 31.823 0.054 0.000 0.658 248 V HN 0.426 nan 8.190 nan 0.000 0.455 249 L N -1.743 119.521 121.223 0.068 0.000 2.240 249 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 249 L C 2.287 179.195 176.870 0.064 0.000 1.106 249 L CA 1.388 56.263 54.840 0.059 0.000 0.793 249 L CB -0.415 41.679 42.059 0.059 0.000 0.927 249 L HN 0.476 nan 8.230 nan 0.000 0.446 250 Y N 0.506 120.783 120.300 -0.038 0.000 2.153 250 Y HA -0.226 4.323 4.550 -0.001 0.000 0.289 250 Y C 2.312 178.187 175.900 -0.042 0.000 1.127 250 Y CA 1.465 59.539 58.100 -0.044 0.000 1.131 250 Y CB -0.077 38.352 38.460 -0.052 0.000 0.995 250 Y HN -0.034 nan 8.280 nan 0.000 0.505 251 L N 0.009 121.177 121.223 -0.091 0.000 2.081 251 L HA -0.305 4.034 4.340 -0.000 0.000 0.212 251 L C 2.500 179.249 176.870 -0.201 0.000 1.080 251 L CA 1.781 56.506 54.840 -0.193 0.000 0.754 251 L CB -0.533 41.493 42.059 -0.055 0.000 0.893 251 L HN 0.390 nan 8.230 nan 0.000 0.433 252 M N -0.966 118.547 119.600 -0.145 0.000 2.374 252 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 252 M C 1.865 178.071 176.300 -0.156 0.000 1.067 252 M CA 1.221 56.427 55.300 -0.157 0.000 1.103 252 M CB -0.311 32.201 32.600 -0.147 0.000 1.402 252 M HN 0.311 nan 8.290 nan 0.000 0.444 253 N N 0.026 118.626 118.700 -0.166 0.000 2.173 253 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 253 N C 1.633 177.017 175.510 -0.209 0.000 1.025 253 N CA 0.942 53.895 53.050 -0.162 0.000 0.852 253 N CB 0.049 38.453 38.487 -0.138 0.000 0.998 253 N HN 0.220 nan 8.380 nan 0.000 0.427 254 K N 1.574 121.775 120.400 -0.331 0.000 2.007 254 K HA 0.020 4.339 4.320 -0.000 0.000 0.206 254 K C 2.013 178.493 176.600 -0.199 0.000 1.047 254 K CA 0.835 56.930 56.287 -0.320 0.000 0.937 254 K CB -0.352 31.836 32.500 -0.519 0.000 0.718 254 K HN 0.385 nan 8.250 nan 0.000 0.438 255 I N -2.977 117.483 120.570 -0.183 0.000 3.976 255 I HA 0.337 4.507 4.170 -0.000 0.000 0.337 255 I C 0.401 176.445 176.117 -0.120 0.000 1.359 255 I CA -0.129 61.094 61.300 -0.128 0.000 1.098 255 I CB 0.172 38.107 38.000 -0.108 0.000 1.027 255 I HN 0.099 nan 8.210 nan 0.000 0.394 256 G N 0.981 109.699 108.800 -0.136 0.000 2.699 256 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.686 256 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.686 256 G C -0.046 174.748 174.900 -0.177 0.000 1.301 256 G CA -0.391 44.627 45.100 -0.137 0.000 0.816 256 G HN -0.064 nan 8.290 nan 0.000 0.595 257 V N 0.578 120.359 119.914 -0.223 0.000 2.379 257 V HA -0.134 3.985 4.120 -0.000 0.000 0.245 257 V C 2.901 178.820 176.094 -0.292 0.000 1.044 257 V CA 3.013 65.108 62.300 -0.341 0.000 1.036 257 V CB -0.309 31.180 31.823 -0.556 0.000 0.664 257 V HN 0.899 nan 8.190 nan 0.000 0.453 258 Q N 1.078 120.751 119.800 -0.212 0.000 2.002 258 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 258 Q C 1.958 177.867 176.000 -0.152 0.000 0.988 258 Q CA 2.318 58.025 55.803 -0.161 0.000 0.843 258 Q CB -0.591 28.088 28.738 -0.098 0.000 0.908 258 Q HN 0.618 nan 8.270 nan 0.000 0.420 259 N N -0.779 117.845 118.700 -0.125 0.000 2.205 259 N HA -0.107 4.632 4.740 -0.000 0.000 0.186 259 N C 1.600 177.040 175.510 -0.117 0.000 1.015 259 N CA 1.716 54.705 53.050 -0.102 0.000 0.862 259 N CB -0.541 37.895 38.487 -0.085 0.000 0.986 259 N HN 0.358 nan 8.380 nan 0.000 0.429 260 T N 1.691 116.155 114.554 -0.149 0.000 2.777 260 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 260 T C 2.162 176.751 174.700 -0.184 0.000 1.040 260 T CA 0.528 62.541 62.100 -0.144 0.000 1.141 260 T CB -0.220 68.555 68.868 -0.154 0.000 0.868 260 T HN 0.129 nan 8.240 nan 0.000 0.444 261 L N 0.595 121.640 121.223 -0.296 0.000 2.012 261 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 261 L C 2.643 179.313 176.870 -0.333 0.000 1.073 261 L CA 0.984 55.509 54.840 -0.525 0.000 0.748 261 L CB -0.683 40.881 42.059 -0.826 0.000 0.891 261 L HN 0.231 nan 8.230 nan 0.000 0.431 262 M N -1.049 118.439 119.600 -0.187 0.000 2.530 262 M HA -0.222 4.257 4.480 -0.000 0.000 0.261 262 M C 2.043 178.331 176.300 -0.019 0.000 1.067 262 M CA 1.571 56.834 55.300 -0.061 0.000 1.071 262 M CB -0.922 31.653 32.600 -0.041 0.000 1.405 262 M HN 0.408 nan 8.290 nan 0.000 0.478 263 M N -0.789 118.787 119.600 -0.040 0.000 2.501 263 M HA 0.102 4.581 4.480 -0.000 0.000 0.261 263 M C 0.332 176.645 176.300 0.022 0.000 1.129 263 M CA 0.329 55.625 55.300 -0.006 0.000 1.126 263 M CB 0.602 33.192 32.600 -0.016 0.000 1.359 263 M HN 0.032 nan 8.290 nan 0.000 0.471 264 L N 1.126 122.364 121.223 0.025 0.000 2.416 264 L HA 0.411 4.750 4.340 -0.000 0.000 0.262 264 L C -2.103 174.864 176.870 0.163 0.000 1.093 264 L CA -2.240 52.650 54.840 0.083 0.000 0.801 264 L CB 0.083 42.184 42.059 0.070 0.000 1.191 264 L HN -0.030 nan 8.230 nan 0.000 0.459 265 P HA 0.151 nan 4.420 nan 0.000 0.271 265 P C -1.206 176.203 177.300 0.181 0.000 1.216 265 P CA -0.207 62.979 63.100 0.144 0.000 0.771 265 P CB 0.539 32.304 31.700 0.108 0.000 0.864 266 K N 2.027 122.490 120.400 0.104 0.000 2.274 266 K HA 0.511 4.831 4.320 -0.000 0.000 0.262 266 K C -0.881 175.684 176.600 -0.058 0.000 0.961 266 K CA -0.809 55.479 56.287 0.001 0.000 0.833 266 K CB 0.931 33.454 32.500 0.038 0.000 1.102 266 K HN 0.312 nan 8.250 nan 0.000 0.436 267 V N 0.050 119.880 119.914 -0.141 0.000 2.735 267 V HA 0.576 4.695 4.120 -0.000 0.000 0.310 267 V C -0.916 175.099 176.094 -0.131 0.000 1.061 267 V CA -1.104 61.138 62.300 -0.096 0.000 0.913 267 V CB 1.747 33.538 31.823 -0.052 0.000 1.005 267 V HN 0.621 nan 8.190 nan 0.000 0.428 268 K N 2.273 122.621 120.400 -0.086 0.000 2.182 268 K HA 0.800 5.120 4.320 -0.000 0.000 0.262 268 K C -1.375 175.190 176.600 -0.059 0.000 0.957 268 K CA -0.694 55.546 56.287 -0.078 0.000 0.842 268 K CB 2.186 34.653 32.500 -0.056 0.000 1.099 268 K HN 0.672 nan 8.250 nan 0.000 0.438 269 V N 3.635 123.516 119.914 -0.054 0.000 2.376 269 V HA 0.084 4.203 4.120 -0.000 0.000 0.287 269 V C -0.526 175.550 176.094 -0.030 0.000 1.015 269 V CA -0.858 61.419 62.300 -0.039 0.000 0.834 269 V CB 1.304 33.106 31.823 -0.036 0.000 1.001 269 V HN 0.901 nan 8.190 nan 0.000 0.428 270 D N 4.528 124.913 120.400 -0.026 0.000 2.692 270 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 270 D C 1.390 177.680 176.300 -0.017 0.000 1.172 270 D CA 1.612 55.600 54.000 -0.019 0.000 0.636 270 D CB -0.812 39.979 40.800 -0.015 0.000 1.028 270 D HN 1.404 nan 8.370 nan 0.000 0.419 271 G N -0.474 108.314 108.800 -0.021 0.000 2.205 271 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.261 271 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.261 271 G C 0.420 175.309 174.900 -0.019 0.000 0.980 271 G CA 0.810 45.900 45.100 -0.017 0.000 0.632 271 G HN 0.590 nan 8.290 nan 0.000 0.533 272 K N 1.368 121.754 120.400 -0.024 0.000 2.234 272 K HA 0.576 4.896 4.320 -0.000 0.000 0.282 272 K C 0.490 177.054 176.600 -0.060 0.000 1.039 272 K CA -0.483 55.789 56.287 -0.026 0.000 0.928 272 K CB 1.272 33.761 32.500 -0.017 0.000 1.039 272 K HN 0.336 nan 8.250 nan 0.000 0.470 273 V N 4.078 123.949 119.914 -0.072 0.000 2.508 273 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 273 V C 0.102 176.021 176.094 -0.290 0.000 1.041 273 V CA -0.337 61.856 62.300 -0.179 0.000 1.016 273 V CB 0.789 32.532 31.823 -0.133 0.000 0.984 273 V HN 0.833 nan 8.190 nan 0.000 0.478 274 D N 2.140 122.274 120.400 -0.444 0.000 2.552 274 D HA 0.575 5.215 4.640 -0.000 0.000 0.239 274 D C -1.594 174.308 176.300 -0.664 0.000 1.139 274 D CA -0.453 53.291 54.000 -0.426 0.000 0.914 274 D CB 2.008 42.739 40.800 -0.116 0.000 1.461 274 D HN 0.409 nan 8.370 nan 0.000 0.462 275 Y N -0.030 120.329 120.300 0.098 0.000 2.361 275 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 275 Y C -0.496 175.482 175.900 0.129 0.000 0.965 275 Y CA -0.913 57.247 58.100 0.099 0.000 1.091 275 Y CB 2.140 40.656 38.460 0.094 0.000 1.182 275 Y HN -0.008 nan 8.280 nan 0.000 0.450 276 V N 5.049 125.104 119.914 0.234 0.000 2.733 276 V HA 0.431 4.550 4.120 -0.000 0.000 0.306 276 V C -0.638 175.559 176.094 0.172 0.000 1.084 276 V CA -0.902 61.536 62.300 0.230 0.000 0.905 276 V CB 2.291 34.254 31.823 0.235 0.000 1.010 276 V HN 0.627 nan 8.190 nan 0.000 0.424 277 I N 3.411 124.056 120.570 0.125 0.000 2.321 277 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 277 I C -0.486 175.672 176.117 0.069 0.000 0.998 277 I CA -0.260 61.089 61.300 0.081 0.000 1.227 277 I CB 1.552 39.581 38.000 0.047 0.000 1.368 277 I HN 0.608 nan 8.210 nan 0.000 0.466 278 D N 4.566 125.019 120.400 0.090 0.000 2.380 278 D HA 0.076 4.716 4.640 -0.000 0.000 0.230 278 D C 1.264 177.607 176.300 0.072 0.000 1.154 278 D CA -0.370 53.690 54.000 0.100 0.000 0.859 278 D CB 1.129 42.000 40.800 0.117 0.000 1.045 278 D HN 0.626 nan 8.370 nan 0.000 0.495 279 T N 1.122 115.712 114.554 0.061 0.000 3.098 279 T HA 0.246 4.596 4.350 -0.000 0.000 0.266 279 T C 1.335 176.068 174.700 0.056 0.000 1.145 279 T CA 0.148 62.277 62.100 0.047 0.000 1.092 279 T CB -0.693 68.198 68.868 0.037 0.000 0.908 279 T HN 0.666 nan 8.240 nan 0.000 0.526 280 G N 0.539 109.384 108.800 0.074 0.000 2.641 280 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.254 280 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.254 280 G C -0.579 174.355 174.900 0.057 0.000 1.315 280 G CA -0.291 44.850 45.100 0.069 0.000 0.907 280 G HN 0.949 nan 8.290 nan 0.000 0.572 281 V N 0.727 120.661 119.914 0.033 0.000 2.971 281 V HA 0.449 4.569 4.120 -0.000 0.000 0.309 281 V C -0.949 175.139 176.094 -0.011 0.000 1.130 281 V CA -0.808 61.491 62.300 -0.001 0.000 0.964 281 V CB 2.159 33.949 31.823 -0.054 0.000 1.029 281 V HN 0.801 nan 8.190 nan 0.000 0.427 282 D N 2.495 122.885 120.400 -0.017 0.000 2.295 282 D HA 0.265 4.905 4.640 -0.000 0.000 0.248 282 D C -0.320 175.910 176.300 -0.116 0.000 1.154 282 D CA -0.106 53.880 54.000 -0.023 0.000 0.857 282 D CB 2.341 43.184 40.800 0.072 0.000 1.117 282 D HN 0.226 nan 8.370 nan 0.000 0.468 283 V N 3.681 123.545 119.914 -0.084 0.000 2.276 283 V HA 0.041 4.161 4.120 -0.000 0.000 0.249 283 V C 0.497 176.521 176.094 -0.116 0.000 1.160 283 V CA -0.455 61.785 62.300 -0.099 0.000 1.042 283 V CB 0.478 32.270 31.823 -0.053 0.000 1.224 283 V HN 0.246 nan 8.190 nan 0.000 0.496 284 V N 4.626 124.418 119.914 -0.203 0.000 2.546 284 V HA 0.680 4.800 4.120 -0.000 0.000 0.284 284 V C 0.523 176.548 176.094 -0.116 0.000 1.050 284 V CA -0.058 62.105 62.300 -0.227 0.000 0.981 284 V CB 1.558 33.089 31.823 -0.487 0.000 0.990 284 V HN 0.925 nan 8.190 nan 0.000 0.474 285 T N 1.696 116.215 114.554 -0.058 0.000 2.864 285 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 285 T C -2.456 172.252 174.700 0.015 0.000 1.166 285 T CA -1.871 60.221 62.100 -0.014 0.000 1.007 285 T CB 2.267 71.133 68.868 -0.005 0.000 1.219 285 T HN 0.286 nan 8.240 nan 0.000 0.506 286 P HA -0.085 nan 4.420 nan 0.000 0.216 286 P C 1.246 178.571 177.300 0.042 0.000 1.150 286 P CA 1.115 64.243 63.100 0.046 0.000 0.843 286 P CB 0.205 31.933 31.700 0.047 0.000 0.787 287 E N -0.918 119.301 120.200 0.031 0.000 2.170 287 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 287 E C 1.012 177.631 176.600 0.032 0.000 0.981 287 E CA 0.721 57.138 56.400 0.029 0.000 0.830 287 E CB -0.135 29.578 29.700 0.021 0.000 0.775 287 E HN 0.246 nan 8.360 nan 0.000 0.470 288 N N 0.557 119.277 118.700 0.033 0.000 2.214 288 N HA -0.062 4.678 4.740 -0.000 0.000 0.214 288 N C 1.424 176.977 175.510 0.072 0.000 1.132 288 N CA -0.016 53.060 53.050 0.043 0.000 0.856 288 N CB 0.143 38.650 38.487 0.033 0.000 1.020 288 N HN 0.101 nan 8.380 nan 0.000 0.509 289 L N 1.611 122.878 121.223 0.073 0.000 2.027 289 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 289 L C 1.467 178.426 176.870 0.148 0.000 1.074 289 L CA 2.154 57.061 54.840 0.111 0.000 0.745 289 L CB -0.828 41.298 42.059 0.112 0.000 0.898 289 L HN 0.207 nan 8.230 nan 0.000 0.433 290 D N -0.734 119.731 120.400 0.108 0.000 2.123 290 D HA -0.308 4.332 4.640 -0.000 0.000 0.196 290 D C 1.899 178.242 176.300 0.073 0.000 0.992 290 D CA 1.646 55.699 54.000 0.089 0.000 0.833 290 D CB -0.578 40.257 40.800 0.058 0.000 0.954 290 D HN 0.607 nan 8.370 nan 0.000 0.455 291 E N -0.273 119.970 120.200 0.071 0.000 2.031 291 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 291 E C 2.204 178.839 176.600 0.060 0.000 0.994 291 E CA 1.031 57.462 56.400 0.052 0.000 0.800 291 E CB -0.946 28.784 29.700 0.049 0.000 0.752 291 E HN 0.475 nan 8.360 nan 0.000 0.447 292 Y N 0.678 120.968 120.300 -0.017 0.000 2.207 292 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 292 Y C 1.882 177.758 175.900 -0.039 0.000 1.156 292 Y CA 1.933 60.013 58.100 -0.033 0.000 1.182 292 Y CB -0.081 38.360 38.460 -0.032 0.000 0.979 292 Y HN 0.085 nan 8.280 nan 0.000 0.521 293 L N 0.164 121.404 121.223 0.028 0.000 2.017 293 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 293 L C 2.645 179.446 176.870 -0.115 0.000 1.073 293 L CA 1.883 56.698 54.840 -0.042 0.000 0.745 293 L CB -0.689 41.416 42.059 0.077 0.000 0.894 293 L HN 0.161 nan 8.230 nan 0.000 0.432 294 K N 0.866 121.223 120.400 -0.071 0.000 2.020 294 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 294 K C 2.244 178.759 176.600 -0.142 0.000 1.050 294 K CA 1.961 58.200 56.287 -0.082 0.000 0.929 294 K CB -0.115 32.356 32.500 -0.048 0.000 0.714 294 K HN 0.103 nan 8.250 nan 0.000 0.443 295 K N -0.066 120.228 120.400 -0.177 0.000 2.089 295 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 295 K C 2.107 178.521 176.600 -0.310 0.000 1.048 295 K CA 1.763 57.913 56.287 -0.228 0.000 0.926 295 K CB -0.004 32.349 32.500 -0.245 0.000 0.714 295 K HN 0.143 nan 8.250 nan 0.000 0.448 296 M N 0.753 120.118 119.600 -0.390 0.000 2.193 296 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 296 M C 1.931 178.075 176.300 -0.261 0.000 1.071 296 M CA 1.384 56.445 55.300 -0.398 0.000 1.140 296 M CB -0.780 31.531 32.600 -0.482 0.000 1.369 296 M HN 0.225 nan 8.290 nan 0.000 0.423 297 E N 0.523 120.608 120.200 -0.191 0.000 2.048 297 E HA -0.246 4.103 4.350 -0.000 0.000 0.202 297 E C 1.874 178.396 176.600 -0.131 0.000 1.021 297 E CA 1.648 57.972 56.400 -0.127 0.000 0.825 297 E CB -0.130 29.517 29.700 -0.087 0.000 0.756 297 E HN 0.555 nan 8.360 nan 0.000 0.454 298 E N 0.311 120.427 120.200 -0.141 0.000 2.130 298 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 298 E C 2.135 178.643 176.600 -0.154 0.000 0.998 298 E CA 0.718 57.042 56.400 -0.127 0.000 0.806 298 E CB -0.133 29.494 29.700 -0.122 0.000 0.738 298 E HN 0.297 nan 8.360 nan 0.000 0.459 299 L N -0.213 120.865 121.223 -0.241 0.000 2.551 299 L HA -0.013 4.326 4.340 -0.000 0.000 0.228 299 L C 1.346 178.093 176.870 -0.205 0.000 1.153 299 L CA 0.575 55.215 54.840 -0.335 0.000 0.851 299 L CB -0.388 41.284 42.059 -0.645 0.000 0.959 299 L HN 0.333 nan 8.230 nan 0.000 0.451 300 G N 0.973 109.687 108.800 -0.143 0.000 2.137 300 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 300 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 300 G C 0.071 174.921 174.900 -0.083 0.000 1.002 300 G CA -0.211 44.840 45.100 -0.082 0.000 0.702 300 G HN 0.312 nan 8.290 nan 0.000 0.515 301 I N 1.713 122.205 120.570 -0.131 0.000 2.315 301 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 301 I C -1.727 174.332 176.117 -0.097 0.000 1.006 301 I CA -2.401 58.831 61.300 -0.114 0.000 1.265 301 I CB 1.559 39.464 38.000 -0.157 0.000 1.387 301 I HN -0.092 nan 8.210 nan 0.000 0.475 302 P HA 0.339 nan 4.420 nan 0.000 0.276 302 P C -0.948 176.321 177.300 -0.052 0.000 1.252 302 P CA -0.396 62.676 63.100 -0.047 0.000 0.802 302 P CB 1.070 32.752 31.700 -0.030 0.000 1.035 303 I N 0.582 121.134 120.570 -0.031 0.000 2.512 303 I HA 0.264 4.433 4.170 -0.000 0.000 0.287 303 I C 0.050 176.173 176.117 0.010 0.000 1.069 303 I CA -1.104 60.172 61.300 -0.039 0.000 1.056 303 I CB 1.003 38.966 38.000 -0.062 0.000 1.229 303 I HN 0.239 nan 8.210 nan 0.000 0.429 304 K N 5.289 125.681 120.400 -0.013 0.000 2.863 304 K HA 0.589 4.909 4.320 -0.000 0.000 0.304 304 K C -0.842 175.792 176.600 0.058 0.000 1.015 304 K CA -0.310 56.007 56.287 0.050 0.000 1.093 304 K CB 0.772 33.284 32.500 0.019 0.000 1.345 304 K HN 0.403 nan 8.250 nan 0.000 0.500 305 F N 0.000 119.938 119.950 -0.019 0.000 2.286 305 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 305 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 305 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574